MMsINC Database Search


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MMsINC code: MMs03163435

Type: Ionized
Formula: C₁₅H₁₆NO₂+

SMILES:

Oc1cc2c(cc1O)CC[NH2+]C2c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15-18H,6-7H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8372 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.32886	SlogP: 1.40217	Reactive groups: 0

Topological Properties
Globularity: 0.156562	Sterimol/B1: 3.40751	Sterimol/B2: 4.22033	Sterimol/B3: 4.25487
Sterimol/B4: 6.38699	Sterimol/L: 12.6508

Surface and Volume Properties
Accessible surface: 454.503	Positive charged surface: 307.649	Negative charged surface: 146.853	Volume: 239.375
Hydrophobic surface: 332.272	Hydrophilic surface: 122.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03163434
PUBCHEM-ZINC04724913