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NCID-ZINC01529432

MMsINC code: MMs02218755

Type: Ionized
Formula: C₉H₁₄NO+

SMILES:

Oc1ccc(cc1)CC[NH2+]C

InChI:

InChI=1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -0.80051	SlogP: 0.12787	Reactive groups: 0

Topological Properties
Globularity: 0.0778401	Sterimol/B1: 2.13976	Sterimol/B2: 3.609	Sterimol/B3: 3.77876
Sterimol/B4: 3.99177	Sterimol/L: 13.0055

Surface and Volume Properties
Accessible surface: 374.854	Positive charged surface: 285.146	Negative charged surface: 89.7087	Volume: 168.75
Hydrophobic surface: 262.994	Hydrophilic surface: 111.86

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

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Parent related molecule:

MMs02218754
NCID-ZINC01529432