MMsINC Database Search


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MMsINC code: MMs00294742

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-13(21)20-19(15-8-3-2-4-9-15)18-16-10-6-5-7-14(16)11-12-17(18)22/h2-12,19,22H,1H3,(H,20,21)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7979 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.8222	SlogP: 3.8664	Reactive groups: 0

Topological Properties
Globularity: 0.358052	Sterimol/B1: 2.27474	Sterimol/B2: 3.13788	Sterimol/B3: 6.15551
Sterimol/B4: 9.43228	Sterimol/L: 12.3539

Surface and Volume Properties
Accessible surface: 507.656	Positive charged surface: 280.002	Negative charged surface: 221.567	Volume: 287.625
Hydrophobic surface: 448.588	Hydrophilic surface: 59.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.