MMsINC Database Search


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MMsINC code: MMs02295534

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C)c1cc2c(c3CCC4(CC(=O)C=C4c3cc2)C(OC)=O)cc1

InChI:

InChI=1/C20H18O4/c1-23-14-4-6-15-12(9-14)3-5-17-16(15)7-8-20(19(22)24-2)11-13(21)10-18(17)20/h3-6,9-10H,7-8,11H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7956 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.90252	SlogP: 3.31017	Reactive groups: 1

Topological Properties
Globularity: 0.147202	Sterimol/B1: 3.40228	Sterimol/B2: 4.16566	Sterimol/B3: 4.88644
Sterimol/B4: 5.42278	Sterimol/L: 15.9123

Surface and Volume Properties
Accessible surface: 546.798	Positive charged surface: 357.85	Negative charged surface: 177.877	Volume: 302.125
Hydrophobic surface: 467.429	Hydrophilic surface: 79.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.