MMsINC Database Search


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MMsINC code: MMs02816282

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(Cc1nc(ccc1)C)c1ccc(cc1)C=O

InChI:

InChI=1/C15H15NO2/c1-11-3-2-4-14(16-11)9-15(18)13-7-5-12(10-17)6-8-13/h2-8,10,15,18H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9581 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.19955	SlogP: 2.57409	Reactive groups: 1

Topological Properties
Globularity: 0.0381618	Sterimol/B1: 2.09426	Sterimol/B2: 3.14002	Sterimol/B3: 3.3555
Sterimol/B4: 6.10265	Sterimol/L: 15.5442

Surface and Volume Properties
Accessible surface: 483.494	Positive charged surface: 287.478	Negative charged surface: 196.016	Volume: 244
Hydrophobic surface: 382.093	Hydrophilic surface: 101.401

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.