MMsINC Database Search


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MMsINC code: MMs00811771

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C14H14O5/c1-3-10-8(2)11-5-4-9(18-7-13(15)16)6-12(11)19-14(10)17/h4-6H,3,7H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.661 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -3.94024	SlogP: 0.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0340521	Sterimol/B1: 2.28068	Sterimol/B2: 3.62435	Sterimol/B3: 4.14552
Sterimol/B4: 4.48057	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 477.75	Positive charged surface: 263.76	Negative charged surface: 213.99	Volume: 238.75
Hydrophobic surface: 298.517	Hydrophilic surface: 179.233

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

search links for this molecule:

Parent related molecule:

MMs00811770
CHEMBRIDGE-ZINC04919309