MMsINC Database Search


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MMsINC code: MMs02319015

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2cc(ccc2OC1)C1CC1C(OCC)=O

InChI:

InChI=1/C13H14O4/c1-2-15-13(14)10-6-9(10)8-3-4-11-12(5-8)17-7-16-11/h3-5,9-10H,2,6-7H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2761 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.09204	SlogP: 2.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0605057	Sterimol/B1: 2.47079	Sterimol/B2: 3.16695	Sterimol/B3: 4.40643
Sterimol/B4: 4.4656	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 470.248	Positive charged surface: 307.863	Negative charged surface: 162.385	Volume: 223.625
Hydrophobic surface: 332.768	Hydrophilic surface: 137.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.