MMsINC Database Search


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MMsINC code: MMs00826223

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(OCC)c2)C(C)=C(CC(O)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0929 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.36634	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0371622	Sterimol/B1: 2.96942	Sterimol/B2: 3.25101	Sterimol/B3: 4.24474
Sterimol/B4: 4.3207	Sterimol/L: 16.0388

Surface and Volume Properties
Accessible surface: 476.025	Positive charged surface: 287.38	Negative charged surface: 188.645	Volume: 240.125
Hydrophobic surface: 303.688	Hydrophilic surface: 172.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00826224
CHEMBRIDGE-ZINC05012775