MMsINC Database Search


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MMsINC code: MMs03163453

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

Oc1cc2c(cc1O)CC[NH2+]C2Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6803 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.39033	SlogP: 1.59654	Reactive groups: 0

Topological Properties
Globularity: 0.0886933	Sterimol/B1: 3.44821	Sterimol/B2: 3.85211	Sterimol/B3: 4.43647
Sterimol/B4: 5.2653	Sterimol/L: 15.0377

Surface and Volume Properties
Accessible surface: 480.32	Positive charged surface: 319.876	Negative charged surface: 160.444	Volume: 259.5
Hydrophobic surface: 369.068	Hydrophilic surface: 111.252

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:

MMs03163452
PUBCHEM-ZINC04724964