MMsINC Database Search


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MMsINC code: MMs02313490

Type: Ionized
Formula: C₁₄H₁₇O₅-

SMILES:

O(C(=O)C)c1ccc(cc1OC)CCCCC(=O)[O-]

InChI:

InChI=1/C14H18O5/c1-10(15)19-12-8-7-11(9-13(12)18-2)5-3-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9863 kcal/mol

Physical Properties
Molecular Weight: 265.285 g/mol	logS: -2.99246	SlogP: 1.08317	Reactive groups: 0

Topological Properties
Globularity: 0.0903396	Sterimol/B1: 2.55771	Sterimol/B2: 4.32471	Sterimol/B3: 4.66892
Sterimol/B4: 5.3368	Sterimol/L: 16.1002

Surface and Volume Properties
Accessible surface: 528.016	Positive charged surface: 336.851	Negative charged surface: 191.164	Volume: 256.875
Hydrophobic surface: 384.995	Hydrophilic surface: 143.021

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:

MMs02313489
NCID-ZINC01678811