MMsINC Database Search


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MMsINC code: MMs03920943

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1c(cccc1OC)CCC(O)=O

InChI:

InChI=1/C10H11ClO3/c1-14-8-4-2-3-7(10(8)11)5-6-9(12)13/h2-4H,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.92 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.08234	SlogP: 2.36577	Reactive groups: 0

Topological Properties
Globularity: 0.056616	Sterimol/B1: 2.71382	Sterimol/B2: 3.10276	Sterimol/B3: 3.19885
Sterimol/B4: 5.56365	Sterimol/L: 13.2627

Surface and Volume Properties
Accessible surface: 410.245	Positive charged surface: 243.836	Negative charged surface: 166.41	Volume: 192.625
Hydrophobic surface: 306.094	Hydrophilic surface: 104.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03920944
SIAL-ZINC04542800