MMsINC Database Search


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MMsINC code: MMs02290860

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1c2CCc3c([nH]c4c3cc(OC)cc4)-c2ccc1

InChI:

InChI=1/C18H17NO2/c1-20-11-6-9-16-15(10-11)14-8-7-12-13(18(14)19-16)4-3-5-17(12)21-2/h3-6,9-10,19H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7808 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.38962	SlogP: 3.95064	Reactive groups: 0

Topological Properties
Globularity: 0.0133053	Sterimol/B1: 2.8826	Sterimol/B2: 2.95759	Sterimol/B3: 3.32336
Sterimol/B4: 5.34376	Sterimol/L: 16.7432

Surface and Volume Properties
Accessible surface: 516.943	Positive charged surface: 371.264	Negative charged surface: 139.02	Volume: 276.125
Hydrophobic surface: 478.964	Hydrophilic surface: 37.979

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.