MMsINC Database Search


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MMsINC code: MMs02064198

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

O1c2c(cc(OCC(C)=C)cc2)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C21H16O4/c1-13(2)12-23-15-7-8-19-16(10-15)17(11-21(22)25-19)20-9-14-5-3-4-6-18(14)24-20/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4054 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -6.7103	SlogP: 4.55569	Reactive groups: 0

Topological Properties
Globularity: 0.0449593	Sterimol/B1: 3.41078	Sterimol/B2: 3.53664	Sterimol/B3: 3.96347
Sterimol/B4: 9.30272	Sterimol/L: 15.332

Surface and Volume Properties
Accessible surface: 596.588	Positive charged surface: 326.894	Negative charged surface: 264.432	Volume: 316
Hydrophobic surface: 475.547	Hydrophilic surface: 121.041

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.