MMsINC Database Search


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MMsINC code: MMs02840450

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

O(C)c1ccccc1C(O)C(N)C

InChI:

InChI=1/C10H15NO2/c1-7(11)10(12)8-5-3-4-6-9(8)13-2/h3-7,10,12H,11H2,1-2H3/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3731 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -1.22485	SlogP: 1.1713	Reactive groups: 0

Topological Properties
Globularity: 0.139215	Sterimol/B1: 2.36744	Sterimol/B2: 4.46201	Sterimol/B3: 4.56889
Sterimol/B4: 5.47325	Sterimol/L: 9.95484

Surface and Volume Properties
Accessible surface: 384.053	Positive charged surface: 274.253	Negative charged surface: 109.8	Volume: 185.375
Hydrophobic surface: 271.484	Hydrophilic surface: 112.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02840451
PUBCHEM-ZINC01997842