MMsINC Database Search


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MMsINC code: MMs00364199

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(OCCCC)ccc3)C1=O)cccc2CC=C

InChI:

InChI=1/C23H23NO4/c1-3-5-13-27-19-12-7-11-18(15-19)24-22(25)20-14-17-10-6-9-16(8-4-2)21(17)28-23(20)26/h4,6-7,9-12,14-15H,2-3,5,8,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8992 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -7.02976	SlogP: 4.53507	Reactive groups: 0

Topological Properties
Globularity: 0.0438332	Sterimol/B1: 2.7343	Sterimol/B2: 4.24296	Sterimol/B3: 4.52756
Sterimol/B4: 7.73752	Sterimol/L: 21.837

Surface and Volume Properties
Accessible surface: 700.295	Positive charged surface: 436.142	Negative charged surface: 264.153	Volume: 372.75
Hydrophobic surface: 542.161	Hydrophilic surface: 158.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.