MMsINC Database Search


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MMsINC code: MMs00798817

Type: Ionized
Formula: C₂₀H₁₆NO₃-

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO3/c22-19(21-13-14-8-10-16(11-9-14)20(23)24)12-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,12-13H2,(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)=61.7958 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -5.46811	SlogP: 2.32857	Reactive groups: 0

Topological Properties
Globularity: 0.0339508	Sterimol/B1: 2.98902	Sterimol/B2: 3.32092	Sterimol/B3: 3.60292
Sterimol/B4: 7.1755	Sterimol/L: 18.2089

Surface and Volume Properties
Accessible surface: 584.235	Positive charged surface: 302.418	Negative charged surface: 272.385	Volume: 309.875
Hydrophobic surface: 449.089	Hydrophilic surface: 135.146

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:

MMs00798816
CHEMBRIDGE-ZINC04841594