MMsINC Database Search


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MMsINC code: MMs03590097

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

Oc1ccc(cc1C(=O)CCCCCCCCC(=O)NCC(O)=O)C

InChI:

InChI=1/C19H27NO5/c1-14-10-11-17(22)15(12-14)16(21)8-6-4-2-3-5-7-9-18(23)20-13-19(24)25/h10-12,22H,2-9,13H2,1H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4825 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -4.19843	SlogP: 3.20492	Reactive groups: 0

Topological Properties
Globularity: 0.00803195	Sterimol/B1: 1.96916	Sterimol/B2: 2.38668	Sterimol/B3: 2.50046
Sterimol/B4: 7.35262	Sterimol/L: 24.5424

Surface and Volume Properties
Accessible surface: 693.594	Positive charged surface: 484.14	Negative charged surface: 209.455	Volume: 350.125
Hydrophobic surface: 470.065	Hydrophilic surface: 223.529

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03590098
PUBCHEM-ZINC06189501