MMsINC Database Search


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MMsINC code: MMs03372408

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)Cc1ccccc1-c1ccc(N)cc1

InChI:

InChI=1/C14H13NO2/c15-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-14(16)17/h1-8H,9,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5816 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.56301	SlogP: 2.56287	Reactive groups: 0

Topological Properties
Globularity: 0.148839	Sterimol/B1: 3.40626	Sterimol/B2: 3.585	Sterimol/B3: 3.76021
Sterimol/B4: 6.14799	Sterimol/L: 12.9109

Surface and Volume Properties
Accessible surface: 438.623	Positive charged surface: 266.846	Negative charged surface: 170.386	Volume: 223.875
Hydrophobic surface: 291.549	Hydrophilic surface: 147.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03372409
PUBCHEM-ZINC05757180