MMsINC Database Search


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MMsINC code: MMs02690627

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H14Cl2O3/c1-11(17(21)13-4-8-15(19)9-5-13)22-16(20)10-12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6702 kcal/mol

Physical Properties
Molecular Weight: 337.202 g/mol	logS: -5.72312	SlogP: 4.35047	Reactive groups: 1

Topological Properties
Globularity: 0.0840659	Sterimol/B1: 2.09254	Sterimol/B2: 2.54333	Sterimol/B3: 5.05765
Sterimol/B4: 5.83639	Sterimol/L: 18.5018

Surface and Volume Properties
Accessible surface: 578.201	Positive charged surface: 250.302	Negative charged surface: 327.899	Volume: 298.625
Hydrophobic surface: 499.564	Hydrophilic surface: 78.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.