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MMsINC code: MMs02304443

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1cc(ccc1O)CC(N)c1ccccc1

InChI:

InChI=1/C14H15NO2/c15-12(11-4-2-1-3-5-11)8-10-6-7-13(16)14(17)9-10/h1-7,9,12,16-17H,8,15H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6984 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.15527	SlogP: 2.43577	Reactive groups: 0

Topological Properties
Globularity: 0.0442043	Sterimol/B1: 2.4946	Sterimol/B2: 3.82073	Sterimol/B3: 3.85319
Sterimol/B4: 3.93722	Sterimol/L: 14.8881

Surface and Volume Properties
Accessible surface: 460.988	Positive charged surface: 278.577	Negative charged surface: 182.411	Volume: 229.25
Hydrophobic surface: 321.564	Hydrophilic surface: 139.424

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

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Ions/Tautomers related molecules

MMs02304444
NCID-ZINC01668347