MMsINC Database Search


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MMsINC code: MMs02398020

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

OC1Cc2c(cccc2)C1[NH2+]CC(O)C

InChI:

InChI=1/C12H17NO2/c1-8(14)7-13-12-10-5-3-2-4-9(10)6-11(12)15/h2-5,8,11-15H,6-7H2,1H3/p+1/t8-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1242 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.20699	SlogP: -0.31563	Reactive groups: 0

Topological Properties
Globularity: 0.099576	Sterimol/B1: 3.14982	Sterimol/B2: 3.40945	Sterimol/B3: 4.12959
Sterimol/B4: 5.48102	Sterimol/L: 12.6067

Surface and Volume Properties
Accessible surface: 439.157	Positive charged surface: 306.6	Negative charged surface: 132.557	Volume: 216.125
Hydrophobic surface: 315.219	Hydrophilic surface: 123.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02398019
NCID-ZINC04723032