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MMsINC code: MMs01728045

Type: Ionized
Formula: C₂₀H₂₇O₅-

SMILES:

O(C(=O)c1ccc(OCCCCCC)cc1)C1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C20H28O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h8-11,15,18H,2-7,12-14H2,1H3,(H,21,22)/p-1/t15-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2788 kcal/mol

Physical Properties
Molecular Weight: 347.431 g/mol	logS: -4.86032	SlogP: 3.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0309958	Sterimol/B1: 3.72314	Sterimol/B2: 4.05095	Sterimol/B3: 4.55282
Sterimol/B4: 6.62145	Sterimol/L: 19.6992

Surface and Volume Properties
Accessible surface: 661.849	Positive charged surface: 445.853	Negative charged surface: 215.996	Volume: 349.875
Hydrophobic surface: 518.561	Hydrophilic surface: 143.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01728044
FRINTON-ZINC02573393