MMsINC Database Search


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MMsINC code: MMs00793671

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CC(=O)c1c2c([nH]c1)cccc2)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0277 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.4588	SlogP: 4.04644	Reactive groups: 0

Topological Properties
Globularity: 0.00728942	Sterimol/B1: 2.04654	Sterimol/B2: 2.51271	Sterimol/B3: 2.52266
Sterimol/B4: 7.66984	Sterimol/L: 16.7189

Surface and Volume Properties
Accessible surface: 541.428	Positive charged surface: 310.323	Negative charged surface: 226.027	Volume: 281.75
Hydrophobic surface: 463.698	Hydrophilic surface: 77.73

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.