MMsINC Database Search


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MMsINC code: MMs02922484

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1cc(OCC)c(OC)cc1C=O

InChI:

InChI=1/C10H11ClO3/c1-3-14-10-5-8(11)7(6-12)4-9(10)13-2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4442 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.55325	SlogP: 2.5598	Reactive groups: 1

Topological Properties
Globularity: 0.0262476	Sterimol/B1: 2.37754	Sterimol/B2: 2.3791	Sterimol/B3: 5.19101
Sterimol/B4: 6.03371	Sterimol/L: 12.2418

Surface and Volume Properties
Accessible surface: 413.102	Positive charged surface: 271.889	Negative charged surface: 141.213	Volume: 193.25
Hydrophobic surface: 322.242	Hydrophilic surface: 90.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.