MMsINC Database Search


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MMsINC code: MMs01572933

Type: Neutral
Formula: C₂₁H₂₁ClO₅

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)c1ccc(OCC2OCCC2)cc1)C

InChI:

InChI=1/C21H21ClO5/c1-14(20(23)15-4-8-17(22)9-5-15)27-21(24)16-6-10-18(11-7-16)26-13-19-3-2-12-25-19/h4-11,14,19H,2-3,12-13H2,1H3/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.35 kcal/mol

Physical Properties
Molecular Weight: 388.847 g/mol	logS: -5.67276	SlogP: 4.326	Reactive groups: 0

Topological Properties
Globularity: 0.0306221	Sterimol/B1: 2.35272	Sterimol/B2: 3.45576	Sterimol/B3: 5.46398
Sterimol/B4: 6.08669	Sterimol/L: 22.1755

Surface and Volume Properties
Accessible surface: 689.079	Positive charged surface: 390.337	Negative charged surface: 298.742	Volume: 361.375
Hydrophobic surface: 587.259	Hydrophilic surface: 101.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.