MMsINC Database Search


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MMsINC code: MMs02818037

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)(Cc1[nH+]cc([O-])cc1)C)CC

InChI:

InChI=1/C18H20N2O4/c1-3-24-17(23)18(2,11-14-9-10-15(21)12-19-14)20-16(22)13-7-5-4-6-8-13/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8123 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.19186	SlogP: 1.93877	Reactive groups: 0

Topological Properties
Globularity: 0.100611	Sterimol/B1: 2.49232	Sterimol/B2: 3.43005	Sterimol/B3: 4.10541
Sterimol/B4: 8.41634	Sterimol/L: 17.3998

Surface and Volume Properties
Accessible surface: 574.677	Positive charged surface: 340.379	Negative charged surface: 234.298	Volume: 313.125
Hydrophobic surface: 423.347	Hydrophilic surface: 151.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 1

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.