MMsINC Database Search


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MMsINC code: MMs01073248

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C15H13NO3/c17-14(9-11-5-2-1-3-6-11)16-13-8-4-7-12(10-13)15(18)19/h1-8,10H,9H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1509 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.64619	SlogP: 1.23127	Reactive groups: 0

Topological Properties
Globularity: 0.109721	Sterimol/B1: 2.8293	Sterimol/B2: 4.00613	Sterimol/B3: 4.93008
Sterimol/B4: 5.22727	Sterimol/L: 14.5362

Surface and Volume Properties
Accessible surface: 482.148	Positive charged surface: 240.247	Negative charged surface: 241.901	Volume: 243.875
Hydrophobic surface: 356.753	Hydrophilic surface: 125.395

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:

MMs01073247
CHEMSTAR-ZINC00151360