MMsINC Database Search


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MMsINC code: MMs01371121

Type: Neutral
Formula: C₂₄H₂₅NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1c(cccc1CC)CC)=O)cccc2

InChI:

InChI=1/C24H25NO4/c1-4-16-11-8-12-17(5-2)23(16)25-22(26)15-29-24(27)20-13-18-9-6-7-10-19(18)14-21(20)28-3/h6-14H,4-5,15H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.669 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -7.04268	SlogP: 4.76864	Reactive groups: 0

Topological Properties
Globularity: 0.0845001	Sterimol/B1: 2.5786	Sterimol/B2: 3.21672	Sterimol/B3: 5.78119
Sterimol/B4: 8.5664	Sterimol/L: 17.835

Surface and Volume Properties
Accessible surface: 695.371	Positive charged surface: 444.032	Negative charged surface: 240.234	Volume: 387.625
Hydrophobic surface: 586.773	Hydrophilic surface: 108.598

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.