MMsINC Database Search


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MMsINC code: MMs02791692

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)Cc1cc(ccc1)-c1cc(NC=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9917 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.9405	SlogP: 2.54897	Reactive groups: 0

Topological Properties
Globularity: 0.0371784	Sterimol/B1: 2.55256	Sterimol/B2: 2.63434	Sterimol/B3: 3.56798
Sterimol/B4: 7.18656	Sterimol/L: 15.3943

Surface and Volume Properties
Accessible surface: 481.111	Positive charged surface: 276.161	Negative charged surface: 194.57	Volume: 244.5
Hydrophobic surface: 304.442	Hydrophilic surface: 176.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02791693
PUBCHEM-ZINC01257479