MMsINC Database Search


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MMsINC code: MMs00668376

Type: Neutral
Formula: C₂₁H₁₇ClO₅

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OC(C(OC)=O)c1ccccc1)=O

InChI:

InChI=1/C21H17ClO5/c1-25-21(24)19(12-6-3-2-4-7-12)26-18-11-17-15(10-16(18)22)13-8-5-9-14(13)20(23)27-17/h2-4,6-7,10-11,19H,5,8-9H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.829 kcal/mol

Physical Properties
Molecular Weight: 384.815 g/mol	logS: -6.49227	SlogP: 4.5851	Reactive groups: 0

Topological Properties
Globularity: 0.0734482	Sterimol/B1: 2.29717	Sterimol/B2: 2.52087	Sterimol/B3: 5.52787
Sterimol/B4: 8.66109	Sterimol/L: 17.4209

Surface and Volume Properties
Accessible surface: 628.949	Positive charged surface: 363.934	Negative charged surface: 265.015	Volume: 342
Hydrophobic surface: 541.561	Hydrophilic surface: 87.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.