MMsINC Database Search


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MMsINC code: MMs02991132

Type: Ionized
Formula: C₁₈H₂₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCCC)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H25NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h9-12,15-16H,2-8H2,1H3,(H,19,20)(H,21,22)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5213 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -4.95862	SlogP: 2.52397	Reactive groups: 0

Topological Properties
Globularity: 0.0468338	Sterimol/B1: 2.70992	Sterimol/B2: 3.42356	Sterimol/B3: 4.30934
Sterimol/B4: 5.64664	Sterimol/L: 18.2213

Surface and Volume Properties
Accessible surface: 570.037	Positive charged surface: 383.118	Negative charged surface: 186.919	Volume: 308.75
Hydrophobic surface: 465.01	Hydrophilic surface: 105.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02991131
PUBCHEM-ZINC03080991