MMsINC Database Search


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MMsINC code: MMs02213572

Type: Ionized
Formula: C₉H₁₄NO₂+

SMILES:

Oc1ccc(cc1)C(O)C([NH3+])C

InChI:

InChI=1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1479 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -0.78813	SlogP: 0.1515	Reactive groups: 0

Topological Properties
Globularity: 0.128929	Sterimol/B1: 2.84509	Sterimol/B2: 3.1388	Sterimol/B3: 3.80267
Sterimol/B4: 4.14623	Sterimol/L: 11.7121

Surface and Volume Properties
Accessible surface: 370.836	Positive charged surface: 260.802	Negative charged surface: 110.034	Volume: 173.5
Hydrophobic surface: 217.27	Hydrophilic surface: 153.566

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

MMs02213571
NCID-ZINC00154800