MMsINC Database Search


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MMsINC code: MMs00052607

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1cc(ccc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)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)=61.9781 kcal/mol

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

Topological Properties
Globularity: 5.5661e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10342	Sterimol/B3: 2.50678
Sterimol/B4: 6.36653	Sterimol/L: 13.9766

Surface and Volume Properties
Accessible surface: 420.881	Positive charged surface: 221.928	Negative charged surface: 187.882	Volume: 206.625
Hydrophobic surface: 262.035	Hydrophilic surface: 158.846

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

MMs00052608
APOLLO-ZINC02522309