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MMsINC code: MMs02857597

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(=O)CCC(=O)CC(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-14-7-9-16(10-8-14)20-18(15-5-3-2-4-6-15)13-17(21)11-12-19(22)23/h2-10,18,20H,11-13H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4105 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.39611	SlogP: 4.06772	Reactive groups: 1

Topological Properties
Globularity: 0.111891	Sterimol/B1: 2.39511	Sterimol/B2: 3.23179	Sterimol/B3: 4.30084
Sterimol/B4: 10.3382	Sterimol/L: 15.9031

Surface and Volume Properties
Accessible surface: 601.032	Positive charged surface: 365.212	Negative charged surface: 235.82	Volume: 315
Hydrophobic surface: 471.963	Hydrophilic surface: 129.069

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

MMs02857598
PUBCHEM-ZINC02024425