MMsINC Database Search


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MMsINC code: MMs02715005

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O(C(=O)c1cc(n2c1C=C(C=C2)C(=O)c1ccccc1)C(=O)c1ccccc1)CC

InChI:

InChI=1/C25H19NO4/c1-2-30-25(29)20-16-22(24(28)18-11-7-4-8-12-18)26-14-13-19(15-21(20)26)23(27)17-9-5-3-6-10-17/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.033 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -5.81933	SlogP: 4.6464	Reactive groups: 1

Topological Properties
Globularity: 0.0507682	Sterimol/B1: 2.56934	Sterimol/B2: 3.55066	Sterimol/B3: 4.19504
Sterimol/B4: 10.7342	Sterimol/L: 18.4895

Surface and Volume Properties
Accessible surface: 688.09	Positive charged surface: 368.548	Negative charged surface: 319.542	Volume: 378.875
Hydrophobic surface: 561.719	Hydrophilic surface: 126.371

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.