MMsINC Database Search


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MMsINC code: MMs02290857

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc2CCc3c([nH]c4c3cc(OC)cc4)-c2cc1

InChI:

InChI=1/C18H17NO2/c1-20-12-4-7-14-11(9-12)3-6-15-16-10-13(21-2)5-8-17(16)19-18(14)15/h4-5,7-10,19H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5161 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.70307	SlogP: 3.95064	Reactive groups: 0

Topological Properties
Globularity: 0.0128149	Sterimol/B1: 2.72859	Sterimol/B2: 3.12785	Sterimol/B3: 3.5924
Sterimol/B4: 5.47889	Sterimol/L: 18.1859

Surface and Volume Properties
Accessible surface: 527.66	Positive charged surface: 372.736	Negative charged surface: 148.416	Volume: 275.5
Hydrophobic surface: 481.933	Hydrophilic surface: 45.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.