MMsINC Database Search


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MMsINC code: MMs02345827

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

Oc1cc(C)c(O)cc1CN(C)C

InChI:

InChI=1/C10H15NO2/c1-7-4-10(13)8(5-9(7)12)6-11(2)3/h4-5,12-13H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3977 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -0.6929	SlogP: 1.73422	Reactive groups: 0

Topological Properties
Globularity: 0.0940282	Sterimol/B1: 3.10069	Sterimol/B2: 3.48219	Sterimol/B3: 3.99332
Sterimol/B4: 4.19466	Sterimol/L: 11.9746

Surface and Volume Properties
Accessible surface: 394.64	Positive charged surface: 308.428	Negative charged surface: 86.2121	Volume: 188
Hydrophobic surface: 304.436	Hydrophilic surface: 90.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02345828
NCID-ZINC01720929