MMsINC Database Search


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MMsINC code: MMs02900706

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C\C(OC)=O

InChI:

InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9239 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.01124	SlogP: 1.5956	Reactive groups: 0

Topological Properties
Globularity: 0.0163687	Sterimol/B1: 2.01052	Sterimol/B2: 2.3907	Sterimol/B3: 2.47232
Sterimol/B4: 9.11421	Sterimol/L: 14.0604

Surface and Volume Properties
Accessible surface: 480.761	Positive charged surface: 362.765	Negative charged surface: 117.997	Volume: 224.625
Hydrophobic surface: 369.713	Hydrophilic surface: 111.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.