MMsINC Database Search


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MMsINC code: MMs00049995

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C13H11NO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2399 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.50154	SlogP: 2.634	Reactive groups: 0

Topological Properties
Globularity: 3.45525e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.10254	Sterimol/B3: 2.47614
Sterimol/B4: 4.96944	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 418.131	Positive charged surface: 222.081	Negative charged surface: 184.978	Volume: 207.5
Hydrophobic surface: 262.093	Hydrophilic surface: 156.038

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

MMs00049996
APOLLO-ZINC01746121