MMsINC Database Search


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MMsINC code: MMs02315786

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1ccccc1C(=O)CC(O)c1ccncc1

InChI:

InChI=1/C14H13NO3/c16-12-4-2-1-3-11(12)14(18)9-13(17)10-5-7-15-8-6-10/h1-8,13,16-17H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0107 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -1.51698	SlogP: 2.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0862084	Sterimol/B1: 2.56034	Sterimol/B2: 3.47908	Sterimol/B3: 3.72207
Sterimol/B4: 5.89938	Sterimol/L: 14.1059

Surface and Volume Properties
Accessible surface: 462.025	Positive charged surface: 296.909	Negative charged surface: 165.117	Volume: 231.625
Hydrophobic surface: 344.201	Hydrophilic surface: 117.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.