MMsINC Database Search


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MMsINC code: MMs01795225

Type: Ionized
Formula: C₁₈H₂₁O₅-

SMILES:

O1c2c(ccc(OCCCC)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C18H22O5/c1-4-5-10-22-15-8-6-13-11(2)14(7-9-16(19)20)18(21)23-17(13)12(15)3/h6,8H,4-5,7,9-10H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9697 kcal/mol

Physical Properties
Molecular Weight: 317.361 g/mol	logS: -4.38617	SlogP: 2.39652	Reactive groups: 0

Topological Properties
Globularity: 0.0226091	Sterimol/B1: 2.87153	Sterimol/B2: 3.36563	Sterimol/B3: 4.08162
Sterimol/B4: 4.87409	Sterimol/L: 19.7313

Surface and Volume Properties
Accessible surface: 591.541	Positive charged surface: 378.851	Negative charged surface: 212.69	Volume: 310.5
Hydrophobic surface: 424.943	Hydrophilic surface: 166.598

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

search links for this molecule:

Parent related molecule:

MMs01795224
IBS-ZINC02147232