MMsINC Database Search


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MMsINC code: MMs01467727

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC#N)=O

InChI:

InChI=1/C15H11NO3/c16-9-10-19-15(18)13-3-1-11(2-4-13)12-5-7-14(17)8-6-12/h1-8,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4634 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.20841	SlogP: 2.73958	Reactive groups: 0

Topological Properties
Globularity: 0.00468013	Sterimol/B1: 2.30637	Sterimol/B2: 2.44356	Sterimol/B3: 2.653
Sterimol/B4: 5.78894	Sterimol/L: 17.0376

Surface and Volume Properties
Accessible surface: 486.608	Positive charged surface: 252.782	Negative charged surface: 222.755	Volume: 240.5
Hydrophobic surface: 302.101	Hydrophilic surface: 184.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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.