MMsINC Database Search


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MMsINC code: MMs01447978

Type: Neutral
Formula: C₁₉H₁₉ClO₅

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H19ClO5/c1-23-17(21)16-9-8-15(25-16)12-24-18(22)19(10-2-3-11-19)13-4-6-14(20)7-5-13/h4-9H,2-3,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9105 kcal/mol

Physical Properties
Molecular Weight: 362.809 g/mol	logS: -5.94843	SlogP: 4.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0785502	Sterimol/B1: 3.49728	Sterimol/B2: 3.61181	Sterimol/B3: 6.08518
Sterimol/B4: 6.45092	Sterimol/L: 16.2469

Surface and Volume Properties
Accessible surface: 617.429	Positive charged surface: 359.701	Negative charged surface: 257.729	Volume: 331.125
Hydrophobic surface: 537.356	Hydrophilic surface: 80.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.