MMsINC Database Search


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MMsINC code: MMs02334861

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C)c1ccccc1C(C[NH2+]C)C

InChI:

InChI=1/C11H17NO/c1-9(8-12-2)10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2133 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.41461	SlogP: 0.9919	Reactive groups: 0

Topological Properties
Globularity: 0.150772	Sterimol/B1: 2.22565	Sterimol/B2: 2.55487	Sterimol/B3: 4.61763
Sterimol/B4: 6.96869	Sterimol/L: 12.1843

Surface and Volume Properties
Accessible surface: 424.497	Positive charged surface: 344.811	Negative charged surface: 79.6852	Volume: 205.25
Hydrophobic surface: 352.109	Hydrophilic surface: 72.388

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

MMs02334860
NCID-ZINC01706404