MMsINC Database Search


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MMsINC code: MMs02875544

Type: Ionized
Formula: C₁₇H₁₈NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9435 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -3.6291	SlogP: 2.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0856106	Sterimol/B1: 2.38713	Sterimol/B2: 2.52182	Sterimol/B3: 4.42883
Sterimol/B4: 8.58548	Sterimol/L: 15.2686

Surface and Volume Properties
Accessible surface: 547.537	Positive charged surface: 344.941	Negative charged surface: 201.182	Volume: 286.75
Hydrophobic surface: 420.887	Hydrophilic surface: 126.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02875543
PUBCHEM-ZINC02136613