MMsINC Database Search


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MMsINC code: MMs02269930

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(CCCCCC)c1ccc(cc1)C(O)(C(O)=O)c1ccccc1

InChI:

InChI=1/C20H24O4/c1-2-3-4-8-15-24-18-13-11-17(12-14-18)20(23,19(21)22)16-9-6-5-7-10-16/h5-7,9-14,23H,2-4,8,15H2,1H3,(H,21,22)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.484 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.04466	SlogP: 4.2777	Reactive groups: 0

Topological Properties
Globularity: 0.0616655	Sterimol/B1: 4.02275	Sterimol/B2: 4.49518	Sterimol/B3: 5.05846
Sterimol/B4: 5.46616	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 629.354	Positive charged surface: 402.712	Negative charged surface: 226.642	Volume: 332.25
Hydrophobic surface: 497.886	Hydrophilic surface: 131.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02269931
NCID-ZINC01622117