MMsINC Database Search


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MMsINC code: MMs03038096

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1ccccc1-c1[nH]c2c(ccc(C)c2C)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5987 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.76084	SlogP: 4.27284	Reactive groups: 1

Topological Properties
Globularity: 0.108395	Sterimol/B1: 3.66807	Sterimol/B2: 3.98706	Sterimol/B3: 4.34306
Sterimol/B4: 4.85315	Sterimol/L: 14.6296

Surface and Volume Properties
Accessible surface: 523.246	Positive charged surface: 325.761	Negative charged surface: 192.471	Volume: 279.625
Hydrophobic surface: 457.221	Hydrophilic surface: 66.025

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.