MMsINC Database Search


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MMsINC code: MMs02254379

Type: Ionized
Formula: C₁₅H₁₈NO₂+

SMILES:

OC(C([NH3+])CO)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H17NO2/c16-14(10-17)15(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15,17-18H,10,16H2/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8844 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -3.04671	SlogP: 1.0853	Reactive groups: 0

Topological Properties
Globularity: 0.0643812	Sterimol/B1: 2.69771	Sterimol/B2: 3.52699	Sterimol/B3: 4.01609
Sterimol/B4: 4.29186	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 488.759	Positive charged surface: 331.442	Negative charged surface: 152.471	Volume: 251.625
Hydrophobic surface: 360.812	Hydrophilic surface: 127.947

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

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:

MMs02254378
NCID-ZINC01601471