MMsINC Database Search


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MMsINC code: MMs02644666

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(ccc1O)C(=O)CNc1ccccc1

InChI:

InChI=1/C14H13NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,15-17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2713 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.55669	SlogP: 2.3926	Reactive groups: 0

Topological Properties
Globularity: 0.00588339	Sterimol/B1: 2.25957	Sterimol/B2: 2.49006	Sterimol/B3: 3.38807
Sterimol/B4: 4.71254	Sterimol/L: 15.5333

Surface and Volume Properties
Accessible surface: 475.245	Positive charged surface: 273.145	Negative charged surface: 202.101	Volume: 232.25
Hydrophobic surface: 326.562	Hydrophilic surface: 148.683

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: no related molecules available.