MMsINC Database Search


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MMsINC code: MMs00000988

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(C)c1cc(ccc1)C1NCCC1

InChI:

InChI=1/C11H15NO/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2587 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.72814	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0809732	Sterimol/B1: 2.7088	Sterimol/B2: 3.25924	Sterimol/B3: 3.37218
Sterimol/B4: 5.06564	Sterimol/L: 12.7228

Surface and Volume Properties
Accessible surface: 399.117	Positive charged surface: 308.666	Negative charged surface: 90.4506	Volume: 189.875
Hydrophobic surface: 363.187	Hydrophilic surface: 35.93

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

MMs00000989
ACDBLOCKS-ZINC02582587