MMsINC Database Search


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MMsINC code: MMs02856749

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O1c2c(cccc2-c2ccccc2)C(=O)C=C1N(CC)C

InChI:

InChI=1/C18H17NO2/c1-3-19(2)17-12-16(20)15-11-7-10-14(18(15)21-17)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6554 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.48803	SlogP: 3.7218	Reactive groups: 1

Topological Properties
Globularity: 0.0843751	Sterimol/B1: 2.11821	Sterimol/B2: 2.79701	Sterimol/B3: 3.97233
Sterimol/B4: 8.74975	Sterimol/L: 12.1685

Surface and Volume Properties
Accessible surface: 489.135	Positive charged surface: 303.228	Negative charged surface: 181.763	Volume: 283.125
Hydrophobic surface: 418.988	Hydrophilic surface: 70.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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.