MMsINC Database Search


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MMsINC code: MMs02312809

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)CC(OCCC)=O

InChI:

InChI=1/C13H18O4/c1-4-7-17-13(14)9-10-5-6-11(15-2)12(8-10)16-3/h5-6,8H,4,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1774 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.45782	SlogP: 2.19947	Reactive groups: 1

Topological Properties
Globularity: 0.0629366	Sterimol/B1: 2.20657	Sterimol/B2: 3.69659	Sterimol/B3: 4.69307
Sterimol/B4: 5.79429	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 505.277	Positive charged surface: 400.335	Negative charged surface: 104.943	Volume: 241.25
Hydrophobic surface: 430.064	Hydrophilic surface: 75.213

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.