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MMsINC code: MMs02875543

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CNc1ccccc1-c1ccc(cc1)CCC(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6633 kcal/mol

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

Topological Properties
Globularity: 0.0636298	Sterimol/B1: 2.27488	Sterimol/B2: 2.63641	Sterimol/B3: 4.20711
Sterimol/B4: 9.1985	Sterimol/L: 15.991

Surface and Volume Properties
Accessible surface: 549.359	Positive charged surface: 361.678	Negative charged surface: 184.432	Volume: 283.75
Hydrophobic surface: 425.196	Hydrophilic surface: 124.163

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

MMs02875544
PUBCHEM-ZINC02136613