MMsINC Database Search


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MMsINC code: MMs03070652

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(c1CC(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C20H21NO3/c1-4-24-15-7-5-14(6-8-15)20-16(11-18(22)23)19-13(3)9-12(2)10-17(19)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6449 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.68671	SlogP: 3.14281	Reactive groups: 0

Topological Properties
Globularity: 0.0361556	Sterimol/B1: 3.35516	Sterimol/B2: 3.35877	Sterimol/B3: 4.4211
Sterimol/B4: 6.30509	Sterimol/L: 18.1238

Surface and Volume Properties
Accessible surface: 581.62	Positive charged surface: 344.342	Negative charged surface: 232.672	Volume: 324.125
Hydrophobic surface: 464.386	Hydrophilic surface: 117.234

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

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:

MMs03070651
PUBCHEM-ZINC03755072