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MMsINC code: MMs01975814

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H19NO4/c1-13(18(21)22)23-16-9-7-15(8-10-16)17(20)19-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2669 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.73381	SlogP: 2.51097	Reactive groups: 0

Topological Properties
Globularity: 0.038836	Sterimol/B1: 2.41254	Sterimol/B2: 2.49077	Sterimol/B3: 4.82928
Sterimol/B4: 6.16606	Sterimol/L: 20.0193

Surface and Volume Properties
Accessible surface: 594.117	Positive charged surface: 345.53	Negative charged surface: 248.588	Volume: 304.875
Hydrophobic surface: 426.944	Hydrophilic surface: 167.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01975815
IFLAB-ZINC00148430