MMsINC Database Search


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MMsINC code: MMs02864829

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(C(C)C)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-12(2)16(13-8-4-3-5-9-13)19-17(20)14-10-6-7-11-15(14)18(21)22/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4953 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.25951	SlogP: 2.2727	Reactive groups: 0

Topological Properties
Globularity: 0.197224	Sterimol/B1: 2.02691	Sterimol/B2: 3.90422	Sterimol/B3: 5.90435
Sterimol/B4: 6.55067	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 527.948	Positive charged surface: 282.832	Negative charged surface: 245.117	Volume: 298.125
Hydrophobic surface: 413.012	Hydrophilic surface: 114.936

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

MMs02864828
PUBCHEM-ZINC02045970