MMsINC Database Search


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MMsINC code: MMs03298118

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O1CCC(CC1)(CNC(=O)\C=C/c1ccccc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H27NO4/c1-26-20-10-9-19(16-21(20)27-2)23(12-14-28-15-13-23)17-24-22(25)11-8-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.822 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -4.4111	SlogP: 3.5816	Reactive groups: 0

Topological Properties
Globularity: 0.251689	Sterimol/B1: 2.40067	Sterimol/B2: 2.96932	Sterimol/B3: 6.99257
Sterimol/B4: 9.5076	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 666.614	Positive charged surface: 488.848	Negative charged surface: 177.766	Volume: 377.875
Hydrophobic surface: 620.513	Hydrophilic surface: 46.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.