MMsINC Database Search


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MMsINC code: MMs02819082

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(O)c1ncccc1

InChI:

InChI=1/C19H17NO2/c21-19(18-8-4-5-13-20-18)16-9-11-17(12-10-16)22-14-15-6-2-1-3-7-15/h1-13,19,21H,14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1221 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -3.63686	SlogP: 4.1042	Reactive groups: 0

Topological Properties
Globularity: 0.0641792	Sterimol/B1: 3.37556	Sterimol/B2: 3.80652	Sterimol/B3: 4.17826
Sterimol/B4: 4.88897	Sterimol/L: 17.3806

Surface and Volume Properties
Accessible surface: 564.348	Positive charged surface: 331.864	Negative charged surface: 232.483	Volume: 292.875
Hydrophobic surface: 514.247	Hydrophilic surface: 50.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.