MMsINC Database Search


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MMsINC code: MMs02565532

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(=O)c2ccccc2C)=C1c1ccc(cc1)C

InChI:

InChI=1/C25H20O4/c1-15-8-11-18(12-9-15)23-24(29-25(27)19-7-5-4-6-17(19)3)22(26)20-13-10-16(2)14-21(20)28-23/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.682 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -8.12034	SlogP: 5.41276	Reactive groups: 1

Topological Properties
Globularity: 0.103949	Sterimol/B1: 2.39024	Sterimol/B2: 4.03382	Sterimol/B3: 4.61006
Sterimol/B4: 9.17309	Sterimol/L: 17.0355

Surface and Volume Properties
Accessible surface: 651.205	Positive charged surface: 376.428	Negative charged surface: 274.777	Volume: 372.375
Hydrophobic surface: 604.625	Hydrophilic surface: 46.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.