MMsINC Database Search


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MMsINC code: MMs01744015

Type: Neutral
Formula: C₁₃H₁₃ClO₃

SMILES:

ClC(CC=1C(Oc2c(ccc(O)c2)C=1C)=O)C

InChI:

InChI=1/C13H13ClO3/c1-7(14)5-11-8(2)10-4-3-9(15)6-12(10)17-13(11)16/h3-4,6-7,15H,5H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7105 kcal/mol

Physical Properties
Molecular Weight: 252.697 g/mol	logS: -3.72345	SlogP: 3.522	Reactive groups: 0

Topological Properties
Globularity: 0.0456142	Sterimol/B1: 2.16932	Sterimol/B2: 2.59063	Sterimol/B3: 3.57846
Sterimol/B4: 6.45721	Sterimol/L: 13.7838

Surface and Volume Properties
Accessible surface: 440.981	Positive charged surface: 232.851	Negative charged surface: 208.13	Volume: 225.625
Hydrophobic surface: 274.072	Hydrophilic surface: 166.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.