MMsINC Database Search


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MMsINC code: MMs01337085

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1C)C)c1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.161 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.44781	SlogP: 3.10754	Reactive groups: 0

Topological Properties
Globularity: 0.0201184	Sterimol/B1: 2.88086	Sterimol/B2: 3.09597	Sterimol/B3: 3.97972
Sterimol/B4: 7.00191	Sterimol/L: 17.0582

Surface and Volume Properties
Accessible surface: 599.064	Positive charged surface: 394.407	Negative charged surface: 204.657	Volume: 305.125
Hydrophobic surface: 527.195	Hydrophilic surface: 71.869

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.