MMsINC Database Search


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MMsINC code: MMs02131476

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccccc1C(=O)CC1OC(=O)c2c1cccc2

InChI:

InChI=1/C16H11ClO3/c17-13-8-4-3-7-12(13)14(18)9-15-10-5-1-2-6-11(10)16(19)20-15/h1-8,15H,9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5701 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -4.60447	SlogP: 3.92	Reactive groups: 0

Topological Properties
Globularity: 0.0590402	Sterimol/B1: 2.44991	Sterimol/B2: 2.56832	Sterimol/B3: 3.99279
Sterimol/B4: 6.1932	Sterimol/L: 14.8898

Surface and Volume Properties
Accessible surface: 494.967	Positive charged surface: 234.777	Negative charged surface: 260.19	Volume: 255.125
Hydrophobic surface: 407.217	Hydrophilic surface: 87.75

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.