MMsINC Database Search


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MMsINC code: MMs00285855

Type: Ionized
Formula: C₁₈H₂₄NO₃-

SMILES:

O=C(NCCCCc1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(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)=26.9676 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -3.66154	SlogP: 1.68177	Reactive groups: 0

Topological Properties
Globularity: 0.0449409	Sterimol/B1: 2.49214	Sterimol/B2: 4.26196	Sterimol/B3: 4.3322
Sterimol/B4: 4.95049	Sterimol/L: 18.115

Surface and Volume Properties
Accessible surface: 591.572	Positive charged surface: 393.383	Negative charged surface: 198.188	Volume: 311
Hydrophobic surface: 486.589	Hydrophilic surface: 104.983

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

search links for this molecule:

Parent related molecule:

MMs00285854
ASINEX-ZINC03096091