MMsINC Database Search


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MMsINC code: MMs00285857

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8197 kcal/mol

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

Topological Properties
Globularity: 0.0350577	Sterimol/B1: 2.78491	Sterimol/B2: 3.72391	Sterimol/B3: 3.82776
Sterimol/B4: 5.16197	Sterimol/L: 18.9823

Surface and Volume Properties
Accessible surface: 584.186	Positive charged surface: 391.581	Negative charged surface: 192.605	Volume: 310.125
Hydrophobic surface: 488.604	Hydrophilic surface: 95.582

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:

MMs00285856
ASINEX-ZINC03096092