MMsINC Database Search


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MMsINC code: MMs00383619

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(CC)C(=O)\C=C(/C=C/c1nc2c(cc1)cccc2)\C

InChI:

InChI=1/C17H17NO2/c1-3-20-17(19)12-13(2)8-10-15-11-9-14-6-4-5-7-16(14)18-15/h4-12H,3H2,1-2H3/b10-8+,13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8591 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.17732	SlogP: 3.7574	Reactive groups: 0

Topological Properties
Globularity: 0.0110702	Sterimol/B1: 2.65507	Sterimol/B2: 2.70743	Sterimol/B3: 2.93946
Sterimol/B4: 8.16126	Sterimol/L: 15.5538

Surface and Volume Properties
Accessible surface: 548.722	Positive charged surface: 325.595	Negative charged surface: 216.899	Volume: 274.625
Hydrophobic surface: 474.165	Hydrophilic surface: 74.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.