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MMsINC code: MMs01481214

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H23NO3/c22-19(21-17-10-2-1-3-11-17)14-24-20(23)13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12,17H,1-3,10-11,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1889 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.34967	SlogP: 3.37437	Reactive groups: 1

Topological Properties
Globularity: 0.0344888	Sterimol/B1: 2.57693	Sterimol/B2: 2.83559	Sterimol/B3: 4.07966
Sterimol/B4: 7.21683	Sterimol/L: 18.7823

Surface and Volume Properties
Accessible surface: 621.787	Positive charged surface: 408.127	Negative charged surface: 204.818	Volume: 326
Hydrophobic surface: 543.219	Hydrophilic surface: 78.568

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.