MMsINC Database Search


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MMsINC code: MMs00655915

Type: Ionized
Formula: C₂₀H₁₆NO₃-

SMILES:

O=C([O-])c1cccc(C)c1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO3/c1-13-6-4-11-17(20(23)24)19(13)21-18(22)12-15-9-5-8-14-7-2-3-10-16(14)15/h2-11H,12H2,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6459 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -5.68454	SlogP: 2.69289	Reactive groups: 0

Topological Properties
Globularity: 0.0931022	Sterimol/B1: 2.19165	Sterimol/B2: 2.38809	Sterimol/B3: 4.55466
Sterimol/B4: 7.57	Sterimol/L: 14.9094

Surface and Volume Properties
Accessible surface: 551.201	Positive charged surface: 281.651	Negative charged surface: 259.204	Volume: 308.125
Hydrophobic surface: 463.139	Hydrophilic surface: 88.062

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

search links for this molecule:

Parent related molecule:

MMs00655914
CHEMBRIDGE-ZINC01060569