MMsINC Database Search


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MMsINC code: MMs00061441

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)C1CC1)c1ccc(cc1OCC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6139 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.4236	SlogP: 2.2132	Reactive groups: 1

Topological Properties
Globularity: 0.0585531	Sterimol/B1: 2.42749	Sterimol/B2: 2.62893	Sterimol/B3: 3.46019
Sterimol/B4: 8.33201	Sterimol/L: 13.6058

Surface and Volume Properties
Accessible surface: 460.527	Positive charged surface: 291.513	Negative charged surface: 169.014	Volume: 229.5
Hydrophobic surface: 302.838	Hydrophilic surface: 157.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.