MMsINC Database Search


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MMsINC code: MMs00000899

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(N)c1cccc(C)c1C

InChI:

InChI=1/C10H13NO2/c1-6-4-3-5-8(7(6)2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3971 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.99348	SlogP: 1.48334	Reactive groups: 0

Topological Properties
Globularity: 0.163694	Sterimol/B1: 3.1938	Sterimol/B2: 3.2425	Sterimol/B3: 3.24649
Sterimol/B4: 5.50798	Sterimol/L: 10.4405

Surface and Volume Properties
Accessible surface: 369.384	Positive charged surface: 219.558	Negative charged surface: 149.826	Volume: 178.75
Hydrophobic surface: 236.079	Hydrophilic surface: 133.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000900
ACDBLOCKS-ZINC02582483