MMsINC Database Search


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MMsINC code: MMs02808766

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C17H14O5/c1-21-10-6-7-14(18)13(8-10)15(19)9-16-11-4-2-3-5-12(11)17(20)22-16/h2-8,16,18H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1577 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.55861	SlogP: 2.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0547115	Sterimol/B1: 2.54742	Sterimol/B2: 3.37114	Sterimol/B3: 4.05504
Sterimol/B4: 7.45821	Sterimol/L: 14.8875

Surface and Volume Properties
Accessible surface: 528.652	Positive charged surface: 324.799	Negative charged surface: 203.854	Volume: 273.125
Hydrophobic surface: 387.39	Hydrophilic surface: 141.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.