MMsINC Database Search


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MMsINC code: MMs03538241

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1c2c(CC(OCCC#N)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C18H17NO6/c19-4-1-5-24-17-9-12-14(22)7-11(20)8-16(12)25-18(17)10-2-3-13(21)15(23)6-10/h2-3,6-8,17-18,20-23H,1,5,9H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.91 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -2.34116	SlogP: 2.57955	Reactive groups: 0

Topological Properties
Globularity: 0.0955281	Sterimol/B1: 2.72678	Sterimol/B2: 3.13963	Sterimol/B3: 4.67141
Sterimol/B4: 9.07815	Sterimol/L: 14.2971

Surface and Volume Properties
Accessible surface: 586.39	Positive charged surface: 381.064	Negative charged surface: 205.326	Volume: 308.125
Hydrophobic surface: 306.086	Hydrophilic surface: 280.304

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.