MMsINC Database Search


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MMsINC code: MMs02993142

Type: Neutral
Formula: C₂₅H₂₄O₄

SMILES:

O(CC(OCC(=O)c1ccc(cc1)-c1ccccc1)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H24O4/c1-17-13-18(2)25(19(3)14-17)29-16-24(27)28-15-23(26)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.925 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -7.16392	SlogP: 5.08376	Reactive groups: 1

Topological Properties
Globularity: 0.0341097	Sterimol/B1: 3.97519	Sterimol/B2: 4.63955	Sterimol/B3: 4.75002
Sterimol/B4: 4.75138	Sterimol/L: 24.096

Surface and Volume Properties
Accessible surface: 712.73	Positive charged surface: 390.204	Negative charged surface: 311.455	Volume: 391
Hydrophobic surface: 635.914	Hydrophilic surface: 76.816

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.