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PUBCHEM-ZINC05394061

MMsINC code: MMs03256673

Type: Ionized
Formula: C₂₇H₂₆NO₃-

SMILES:

O=C1CC(CC(=C1C(C)c1ccccc1C(=O)[O-])c1c2c(ccc1N)cccc2)(C)C

InChI:

InChI=1/C27H27NO3/c1-16(18-9-6-7-11-20(18)26(30)31)24-21(14-27(2,3)15-23(24)29)25-19-10-5-4-8-17(19)12-13-22(25)28/h4-13,16H,14-15,28H2,1-3H3,(H,30,31)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.509 g/mol	logS: -7.84633	SlogP: 4.7319	Reactive groups: 1

Topological Properties
Globularity: 0.385425	Sterimol/B1: 1.969	Sterimol/B2: 5.50572	Sterimol/B3: 7.4995
Sterimol/B4: 7.67777	Sterimol/L: 13.5586

Surface and Volume Properties
Accessible surface: 611.146	Positive charged surface: 364.618	Negative charged surface: 242.726	Volume: 415.625
Hydrophobic surface: 469.455	Hydrophilic surface: 141.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03256672
PUBCHEM-ZINC05394061