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MMsINC code: MMs00917013

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0009 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.78986	SlogP: 3.60694	Reactive groups: 0

Topological Properties
Globularity: 0.0327435	Sterimol/B1: 2.02633	Sterimol/B2: 3.04243	Sterimol/B3: 3.29655
Sterimol/B4: 6.82276	Sterimol/L: 16.8826

Surface and Volume Properties
Accessible surface: 523.409	Positive charged surface: 294.083	Negative charged surface: 223.52	Volume: 277.625
Hydrophobic surface: 359.827	Hydrophilic surface: 163.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00917014
CHEMDIV-ZINC03881778