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MMsINC code: MMs02874725

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CNc1cc(ccc1)-c1ccc(cc1)CCC(O)=O)C

InChI:

InChI=1/C17H19NO3/c1-21-12-18-16-4-2-3-15(11-16)14-8-5-13(6-9-14)7-10-17(19)20/h2-6,8-9,11,18H,7,10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0267 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.36865	SlogP: 3.38657	Reactive groups: 0

Topological Properties
Globularity: 0.0284691	Sterimol/B1: 2.09942	Sterimol/B2: 2.44143	Sterimol/B3: 3.96929
Sterimol/B4: 6.92611	Sterimol/L: 18.5921

Surface and Volume Properties
Accessible surface: 556.066	Positive charged surface: 353.818	Negative charged surface: 191.43	Volume: 284.25
Hydrophobic surface: 415.5	Hydrophilic surface: 140.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02874726
PUBCHEM-ZINC02135271