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ACROSORGANICS-ZINC02243698

MMsINC code: MMs00013307

Type: Ionized
Formula: C₉H₁₄NO+

SMILES:

OCCC([NH3+])c1ccccc1

InChI:

InChI=1/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3911 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -1.02464	SlogP: 0.4475	Reactive groups: 0

Topological Properties
Globularity: 0.174789	Sterimol/B1: 2.71925	Sterimol/B2: 3.19783	Sterimol/B3: 3.70229
Sterimol/B4: 3.8612	Sterimol/L: 11.7417

Surface and Volume Properties
Accessible surface: 367.73	Positive charged surface: 259.039	Negative charged surface: 108.691	Volume: 167.5
Hydrophobic surface: 260.114	Hydrophilic surface: 107.616

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

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:

MMs00013306
ACROSORGANICS-ZINC02243698