MMsINC Database Search


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MMsINC code: MMs00000900

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([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)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4141 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.25393	SlogP: 0.14864	Reactive groups: 0

Topological Properties
Globularity: 0.114379	Sterimol/B1: 3.30842	Sterimol/B2: 3.55866	Sterimol/B3: 3.93542
Sterimol/B4: 5.30228	Sterimol/L: 11.43

Surface and Volume Properties
Accessible surface: 367.885	Positive charged surface: 199.23	Negative charged surface: 168.655	Volume: 179.5
Hydrophobic surface: 240.826	Hydrophilic surface: 127.059

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

Parent related molecule:

MMs00000899
ACDBLOCKS-ZINC02582483