MMsINC Database Search


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MMsINC code: MMs02859630

Type: Ionized
Formula: C₁₄H₁₇O₅-

SMILES:

O(C)c1ccc(OC)cc1CC(C(=O)C)CC(=O)[O-]

InChI:

InChI=1/C14H18O5/c1-9(15)10(8-14(16)17)6-11-7-12(18-2)4-5-13(11)19-3/h4-5,7,10H,6,8H2,1-3H3,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0628 kcal/mol

Physical Properties
Molecular Weight: 265.285 g/mol	logS: -1.75407	SlogP: 0.59147	Reactive groups: 0

Topological Properties
Globularity: 0.149658	Sterimol/B1: 2.11421	Sterimol/B2: 2.85985	Sterimol/B3: 5.39913
Sterimol/B4: 7.33676	Sterimol/L: 14.4017

Surface and Volume Properties
Accessible surface: 491.391	Positive charged surface: 330.948	Negative charged surface: 160.443	Volume: 256.25
Hydrophobic surface: 369.705	Hydrophilic surface: 121.686

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

search links for this molecule:

Parent related molecule:

MMs02859629
PUBCHEM-ZINC02032874