MMsINC Database Search


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MMsINC code: MMs02791781

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OCc1ccccc1-c1ccccc1NC=O

InChI:

InChI=1/C14H13NO2/c16-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15-10-17/h1-8,10,16H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2559 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.68065	SlogP: 2.6806	Reactive groups: 0

Topological Properties
Globularity: 0.223312	Sterimol/B1: 3.16361	Sterimol/B2: 3.68748	Sterimol/B3: 3.90873
Sterimol/B4: 5.19181	Sterimol/L: 12.0985

Surface and Volume Properties
Accessible surface: 430.839	Positive charged surface: 262.164	Negative charged surface: 167.29	Volume: 222.375
Hydrophobic surface: 318.12	Hydrophilic surface: 112.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.