MMsINC Database Search


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MMsINC code: MMs03005750

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NCC)C1CC1c1ccccc1

InChI:

InChI=1/C12H15NO/c1-2-13-12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,13,14)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6377 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.90134	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0793695	Sterimol/B1: 2.53453	Sterimol/B2: 3.36695	Sterimol/B3: 3.92325
Sterimol/B4: 4.73703	Sterimol/L: 14.6825

Surface and Volume Properties
Accessible surface: 433.613	Positive charged surface: 274.206	Negative charged surface: 159.408	Volume: 205.25
Hydrophobic surface: 345.141	Hydrophilic surface: 88.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.