MMsINC Database Search


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MMsINC code: MMs00760782

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(ccc(OC)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5096 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -3.46005	SlogP: 0.83612	Reactive groups: 0

Topological Properties
Globularity: 0.0427191	Sterimol/B1: 2.05975	Sterimol/B2: 2.35894	Sterimol/B3: 3.9528
Sterimol/B4: 6.69538	Sterimol/L: 14.6569

Surface and Volume Properties
Accessible surface: 460.77	Positive charged surface: 281.889	Negative charged surface: 178.881	Volume: 239.375
Hydrophobic surface: 329.184	Hydrophilic surface: 131.586

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:

MMs00760781
CHEMBRIDGE-ZINC04046685