MMsINC Database Search


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MMsINC code: MMs01586552

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C18H19NO4/c1-2-13-4-3-5-16(10-13)19-17(21)12-23-18(22)15-8-6-14(11-20)7-9-15/h3-10,20H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.975 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.5232	SlogP: 2.80317	Reactive groups: 0

Topological Properties
Globularity: 0.0148517	Sterimol/B1: 2.68748	Sterimol/B2: 3.36027	Sterimol/B3: 3.92813
Sterimol/B4: 5.12809	Sterimol/L: 20.5352

Surface and Volume Properties
Accessible surface: 604.666	Positive charged surface: 382.097	Negative charged surface: 222.569	Volume: 306.625
Hydrophobic surface: 434.045	Hydrophilic surface: 170.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.