MMsINC Database Search


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MMsINC code: MMs02708630

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(N(Cc1ccccc1)c1ccc(cc1)C)CCC(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-14-7-9-16(10-8-14)19(17(20)11-12-18(21)22)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3408 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.74293	SlogP: 2.32472	Reactive groups: 0

Topological Properties
Globularity: 0.121528	Sterimol/B1: 3.00621	Sterimol/B2: 4.1368	Sterimol/B3: 4.91698
Sterimol/B4: 6.22865	Sterimol/L: 14.6095

Surface and Volume Properties
Accessible surface: 543.241	Positive charged surface: 303.532	Negative charged surface: 239.709	Volume: 299
Hydrophobic surface: 419.37	Hydrophilic surface: 123.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02708629
PUBCHEM-ZINC00577235