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MMsINC code: MMs00746511

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.319 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.37755	SlogP: 3.73432	Reactive groups: 0

Topological Properties
Globularity: 0.0155507	Sterimol/B1: 2.60059	Sterimol/B2: 3.10022	Sterimol/B3: 3.80547
Sterimol/B4: 5.84836	Sterimol/L: 19.1876

Surface and Volume Properties
Accessible surface: 584.094	Positive charged surface: 365.714	Negative charged surface: 218.38	Volume: 304.5
Hydrophobic surface: 442.744	Hydrophilic surface: 141.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00746512
CHEMBRIDGE-ZINC02987959