MMsINC Database Search


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MMsINC code: MMs00652999

Type: Neutral
Formula: C₂₅H₂₂O₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)c1ccc(cc1)-c1ccccc1)c2

InChI:

InChI=1/C25H22O5/c1-25(2)14-21(27)24-20(26)12-19(13-23(24)30-25)29-15-22(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,26H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.798 kcal/mol

Physical Properties
Molecular Weight: 402.446 g/mol	logS: -6.63941	SlogP: 5.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0122015	Sterimol/B1: 2.00545	Sterimol/B2: 4.59989	Sterimol/B3: 4.78087
Sterimol/B4: 4.80221	Sterimol/L: 22.443

Surface and Volume Properties
Accessible surface: 679.375	Positive charged surface: 373.909	Negative charged surface: 295.085	Volume: 384
Hydrophobic surface: 520.889	Hydrophilic surface: 158.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.