MMsINC Database Search


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MMsINC code: MMs00656328

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(C=C(C(Oc3c(C)c(ccc3C)C)=O)C1=O)cccc2

InChI:

InChI=1/C19H16O4/c1-11-8-9-12(2)17(13(11)3)23-19(21)15-10-14-6-4-5-7-16(14)22-18(15)20/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5847 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.71595	SlogP: 3.51986	Reactive groups: 0

Topological Properties
Globularity: 0.0726344	Sterimol/B1: 2.42492	Sterimol/B2: 3.82047	Sterimol/B3: 4.24921
Sterimol/B4: 7.14974	Sterimol/L: 16.3138

Surface and Volume Properties
Accessible surface: 544.592	Positive charged surface: 295.845	Negative charged surface: 248.748	Volume: 293.5
Hydrophobic surface: 473.01	Hydrophilic surface: 71.582

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.