MMsINC Database Search


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MMsINC code: MMs03038111

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=Cc1c2c([nH]c1-c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C18H17NO/c1-11-4-6-14(7-5-11)18-16(10-20)15-9-12(2)8-13(3)17(15)19-18/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2769 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -5.18438	SlogP: 4.57266	Reactive groups: 1

Topological Properties
Globularity: 0.0278572	Sterimol/B1: 2.84587	Sterimol/B2: 2.90785	Sterimol/B3: 4.74505
Sterimol/B4: 4.89284	Sterimol/L: 15.854

Surface and Volume Properties
Accessible surface: 512.385	Positive charged surface: 303.265	Negative charged surface: 203.222	Volume: 271.125
Hydrophobic surface: 453.285	Hydrophilic surface: 59.1

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.