MMsINC Database Search


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MMsINC code: MMs01261570

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)c1cc(n(CC=C)c1C)C)=O

InChI:

InChI=1/C25H25NO4/c1-4-14-26-18(2)15-22(19(26)3)23(27)17-30-25(28)21-12-8-9-13-24(21)29-16-20-10-6-5-7-11-20/h4-13,15H,1,14,16-17H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.169 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.14438	SlogP: 5.44244	Reactive groups: 0

Topological Properties
Globularity: 0.0304303	Sterimol/B1: 3.10482	Sterimol/B2: 3.4126	Sterimol/B3: 4.16729
Sterimol/B4: 10.191	Sterimol/L: 18.7112

Surface and Volume Properties
Accessible surface: 736.905	Positive charged surface: 435.632	Negative charged surface: 301.273	Volume: 408.25
Hydrophobic surface: 612.724	Hydrophilic surface: 124.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.