MMsINC Database Search


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MMsINC code: MMs01632885

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C(=O)COc1ccc(cc1)C#N)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H15NO3/c1-12-7-13(2)9-16(8-12)21-17(19)11-20-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4263 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.87453	SlogP: 3.15952	Reactive groups: 0

Topological Properties
Globularity: 0.0419011	Sterimol/B1: 2.03423	Sterimol/B2: 3.03034	Sterimol/B3: 4.06056
Sterimol/B4: 7.13041	Sterimol/L: 18.3983

Surface and Volume Properties
Accessible surface: 558.595	Positive charged surface: 315.306	Negative charged surface: 243.288	Volume: 277.75
Hydrophobic surface: 435.386	Hydrophilic surface: 123.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.