MMsINC Database Search


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MMsINC code: MMs02757827

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H19NO4/c1-3-23-18(21)15-6-4-5-7-16(15)19-17(20)12-13-8-10-14(22-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8292 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.17566	SlogP: 3.05307	Reactive groups: 0

Topological Properties
Globularity: 0.0388988	Sterimol/B1: 2.48238	Sterimol/B2: 3.23931	Sterimol/B3: 3.98784
Sterimol/B4: 7.80371	Sterimol/L: 18.8467

Surface and Volume Properties
Accessible surface: 595.763	Positive charged surface: 409.36	Negative charged surface: 186.402	Volume: 306.125
Hydrophobic surface: 507.296	Hydrophilic surface: 88.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.