MMsINC Database Search


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MMsINC code: MMs01232425

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccc(cc2)C(C)C)=C1C

InChI:

InChI=1/C19H18O4/c1-11(2)13-4-7-15(8-5-13)23-19-12(3)22-17-10-14(20)6-9-16(17)18(19)21/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5999 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.7491	SlogP: 4.4012	Reactive groups: 1

Topological Properties
Globularity: 0.110064	Sterimol/B1: 2.1476	Sterimol/B2: 2.77701	Sterimol/B3: 5.11677
Sterimol/B4: 7.06121	Sterimol/L: 15.7994

Surface and Volume Properties
Accessible surface: 556.47	Positive charged surface: 334.501	Negative charged surface: 221.969	Volume: 298.875
Hydrophobic surface: 434.637	Hydrophilic surface: 121.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.