MMsINC Database Search


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MMsINC code: MMs00424496

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cc(C)c(cc1C)C(O)CCC(O)=O

InChI:

InChI=1/C13H18O4/c1-8-7-12(17-3)9(2)6-10(8)11(14)4-5-13(15)16/h6-7,11,14H,4-5H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1793 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -1.9202	SlogP: 2.30574	Reactive groups: 0

Topological Properties
Globularity: 0.0851555	Sterimol/B1: 2.2742	Sterimol/B2: 3.63045	Sterimol/B3: 3.6723
Sterimol/B4: 7.17155	Sterimol/L: 14.919

Surface and Volume Properties
Accessible surface: 471.288	Positive charged surface: 321.698	Negative charged surface: 149.59	Volume: 237.25
Hydrophobic surface: 334.285	Hydrophilic surface: 137.003

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00424497
ASINEX-ZINC04988671