MMsINC Database Search


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MMsINC code: MMs03402939

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O1c2cc(ccc2OC1)\C=C/1\C(=O)N(CCCCCC)C(=O)NC\1=O

InChI:

InChI=1/C18H20N2O5/c1-2-3-4-5-8-20-17(22)13(16(21)19-18(20)23)9-12-6-7-14-15(10-12)25-11-24-14/h6-7,9-10H,2-5,8,11H2,1H3,(H,19,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.196 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.73485	SlogP: 2.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0598763	Sterimol/B1: 2.46639	Sterimol/B2: 3.9997	Sterimol/B3: 4.88843
Sterimol/B4: 8.14997	Sterimol/L: 15.5251

Surface and Volume Properties
Accessible surface: 597.368	Positive charged surface: 407.235	Negative charged surface: 190.133	Volume: 316.625
Hydrophobic surface: 392.641	Hydrophilic surface: 204.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.