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PUBCHEM-ZINC06409398

MMsINC code: MMs03713024

Type: Ionized
Formula: C₂₃H₃₀NO₃-

SMILES:

O=C(N1Cc2c(cccc2)C(CC12CCCC2)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C23H31NO3/c1-16-14-23(12-6-7-13-23)24(15-17-8-2-3-9-18(16)17)21(25)19-10-4-5-11-20(19)22(26)27/h2-3,8-9,16,19-20H,4-7,10-15H2,1H3,(H,26,27)/p-1/t16-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4241 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.63387	SlogP: 3.6579	Reactive groups: 0

Topological Properties
Globularity: 0.211803	Sterimol/B1: 3.97326	Sterimol/B2: 5.22336	Sterimol/B3: 5.31655
Sterimol/B4: 7.63991	Sterimol/L: 14.0079

Surface and Volume Properties
Accessible surface: 581.768	Positive charged surface: 403.71	Negative charged surface: 178.058	Volume: 375.5
Hydrophobic surface: 498.047	Hydrophilic surface: 83.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03713023
PUBCHEM-ZINC06409398