MMsINC Database Search


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MMsINC code: MMs03515930

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C23H22O4/c1-15(2)19-13-20-18(12-23(25)27-21(20)11-16(19)3)14-26-22(24)10-9-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9644 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -7.44076	SlogP: 4.67742	Reactive groups: 0

Topological Properties
Globularity: 0.0167354	Sterimol/B1: 3.59309	Sterimol/B2: 3.6338	Sterimol/B3: 5.63184
Sterimol/B4: 5.81257	Sterimol/L: 19.8945

Surface and Volume Properties
Accessible surface: 662.132	Positive charged surface: 365.63	Negative charged surface: 296.502	Volume: 360.5
Hydrophobic surface: 512.475	Hydrophilic surface: 149.657

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.