MMsINC Database Search


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MMsINC code: MMs00000876

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(N)c1ccc(cc1)CC

InChI:

InChI=1/C10H13NO2/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(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)=56.9752 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.29523	SlogP: 0.09417	Reactive groups: 0

Topological Properties
Globularity: 0.106122	Sterimol/B1: 2.67932	Sterimol/B2: 3.42927	Sterimol/B3: 4.07788
Sterimol/B4: 4.58765	Sterimol/L: 12.5643

Surface and Volume Properties
Accessible surface: 382.305	Positive charged surface: 217.798	Negative charged surface: 164.507	Volume: 180.875
Hydrophobic surface: 228.054	Hydrophilic surface: 154.251

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:

MMs00000875
ACDBLOCKS-ZINC02582471