MMsINC Database Search


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MMsINC code: MMs00504155

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

OC12CC(Cc3c1nccc3)c1c2cccc1

InChI:

InChI=1/C15H13NO/c17-15-9-11(12-5-1-2-6-13(12)15)8-10-4-3-7-16-14(10)15/h1-7,11,17H,8-9H2/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8797 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -2.26265	SlogP: 2.67237	Reactive groups: 0

Topological Properties
Globularity: 0.342469	Sterimol/B1: 2.18945	Sterimol/B2: 4.07966	Sterimol/B3: 4.26079
Sterimol/B4: 5.62747	Sterimol/L: 11.2339

Surface and Volume Properties
Accessible surface: 417.556	Positive charged surface: 267.384	Negative charged surface: 150.172	Volume: 219.625
Hydrophobic surface: 375.582	Hydrophilic surface: 41.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.