MMsINC Database Search


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MMsINC code: MMs01292599

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O(C)c1cc2CCc3c([nH]c4c3cccc4)-c2cc1

InChI:

InChI=1/C17H15NO/c1-19-12-7-9-13-11(10-12)6-8-15-14-4-2-3-5-16(14)18-17(13)15/h2-5,7,9-10,18H,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3181 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.65269	SlogP: 3.94204	Reactive groups: 0

Topological Properties
Globularity: 0.0155479	Sterimol/B1: 2.74922	Sterimol/B2: 3.11031	Sterimol/B3: 3.73963
Sterimol/B4: 5.40455	Sterimol/L: 15.8886

Surface and Volume Properties
Accessible surface: 485.034	Positive charged surface: 313.727	Negative charged surface: 164.799	Volume: 250
Hydrophobic surface: 449.783	Hydrophilic surface: 35.251

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