MMsINC Database Search


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MMsINC code: MMs03390232

Type: Neutral
Formula: C₂₁H₁₇ClO₅

SMILES:

Clc1ccccc1C(OCc1oc(cc1)-c1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C21H17ClO5/c1-2-25-20(23)15-9-7-14(8-10-15)19-12-11-16(27-19)13-26-21(24)17-5-3-4-6-18(17)22/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1603 kcal/mol

Physical Properties
Molecular Weight: 384.815 g/mol	logS: -7.12449	SlogP: 5.4001	Reactive groups: 0

Topological Properties
Globularity: 0.0409565	Sterimol/B1: 2.68071	Sterimol/B2: 3.92036	Sterimol/B3: 4.68243
Sterimol/B4: 5.34028	Sterimol/L: 22.0196

Surface and Volume Properties
Accessible surface: 676.753	Positive charged surface: 373.78	Negative charged surface: 302.972	Volume: 351.625
Hydrophobic surface: 575.5	Hydrophilic surface: 101.253

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.