MMsINC Database Search


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MMsINC code: MMs02133813

Type: Neutral
Formula: C₁₄H₁₃ClO₃

SMILES:

Clc1ccc(cc1)-c1oc(C)c(c1)C(OCC)=O

InChI:

InChI=1/C14H13ClO3/c1-3-17-14(16)12-8-13(18-9(12)2)10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3603 kcal/mol

Physical Properties
Molecular Weight: 264.708 g/mol	logS: -5.13533	SlogP: 4.08512	Reactive groups: 0

Topological Properties
Globularity: 0.0118646	Sterimol/B1: 2.36468	Sterimol/B2: 2.37598	Sterimol/B3: 2.50935
Sterimol/B4: 7.86374	Sterimol/L: 16.0421

Surface and Volume Properties
Accessible surface: 508.536	Positive charged surface: 269.103	Negative charged surface: 239.433	Volume: 245.625
Hydrophobic surface: 448.544	Hydrophilic surface: 59.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.