MMsINC Database Search


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MMsINC code: MMs02994743

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(ccc1O)\C=C(/OC)\C(OC)=O

InChI:

InChI=1/C12H14O5/c1-15-10-6-8(4-5-9(10)13)7-11(16-2)12(14)17-3/h4-7,13H,1-3H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9264 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.04727	SlogP: 1.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0532373	Sterimol/B1: 1.99588	Sterimol/B2: 3.08295	Sterimol/B3: 3.38101
Sterimol/B4: 6.63383	Sterimol/L: 14.3823

Surface and Volume Properties
Accessible surface: 468.639	Positive charged surface: 362.448	Negative charged surface: 106.191	Volume: 223.25
Hydrophobic surface: 370.315	Hydrophilic surface: 98.324

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.