MMsINC Database Search


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MMsINC code: MMs03539626

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C1OC(=O)CC1

InChI:

InChI=1/C14H11ClO3/c15-10-3-1-9(2-4-10)11-5-6-12(17-11)13-7-8-14(16)18-13/h1-6,13H,7-8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8689 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -4.88018	SlogP: 4.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0427833	Sterimol/B1: 3.12173	Sterimol/B2: 3.19732	Sterimol/B3: 3.27053
Sterimol/B4: 5.86519	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 478.093	Positive charged surface: 230.344	Negative charged surface: 247.75	Volume: 235.25
Hydrophobic surface: 402.015	Hydrophilic surface: 76.078

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