MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02560158

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(OC(=O)c2ccccc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C25H20O4/c1-15-9-11-18(12-10-15)23-24(29-25(27)19-7-5-4-6-8-19)21(26)20-14-16(2)13-17(3)22(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)=115.244 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -7.80689	SlogP: 5.41276	Reactive groups: 1

Topological Properties
Globularity: 0.0672024	Sterimol/B1: 2.40472	Sterimol/B2: 3.4029	Sterimol/B3: 4.01445
Sterimol/B4: 9.45612	Sterimol/L: 16.7148

Surface and Volume Properties
Accessible surface: 663.872	Positive charged surface: 377.31	Negative charged surface: 286.563	Volume: 374
Hydrophobic surface: 606.894	Hydrophilic surface: 56.978

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.