MMsINC Database Search


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MMsINC code: MMs03781387

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C(CC=1C(Oc2c(cccc2C)C=1O)=O)C(=O)C

InChI:

InChI=1/C20H17ClO4/c1-11-4-3-5-15-18(23)17(20(24)25-19(11)15)10-16(12(2)22)13-6-8-14(21)9-7-13/h3-9,16,23H,10H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.349 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -5.27399	SlogP: 4.59942	Reactive groups: 0

Topological Properties
Globularity: 0.0862228	Sterimol/B1: 2.38718	Sterimol/B2: 3.38532	Sterimol/B3: 4.1718
Sterimol/B4: 6.36509	Sterimol/L: 17.6268

Surface and Volume Properties
Accessible surface: 575.533	Positive charged surface: 285.971	Negative charged surface: 289.562	Volume: 321
Hydrophobic surface: 499.671	Hydrophilic surface: 75.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.