MMsINC Database Search


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MMsINC code: MMs02285719

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

O(C)c1ccc(cc1)C1CCC(=O)CC1C(=O)[O-]

InChI:

InChI=1/C14H16O4/c1-18-11-5-2-9(3-6-11)12-7-4-10(15)8-13(12)14(16)17/h2-3,5-6,12-13H,4,7-8H2,1H3,(H,16,17)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3091 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -1.80342	SlogP: 0.8979	Reactive groups: 0

Topological Properties
Globularity: 0.132626	Sterimol/B1: 2.88846	Sterimol/B2: 3.70288	Sterimol/B3: 4.38255
Sterimol/B4: 5.02304	Sterimol/L: 14.3672

Surface and Volume Properties
Accessible surface: 457.767	Positive charged surface: 282.04	Negative charged surface: 175.727	Volume: 234.75
Hydrophobic surface: 330.709	Hydrophilic surface: 127.058

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

search links for this molecule:

Parent related molecule:

MMs02285718
NCID-ZINC01644695