MMsINC Database Search


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MMsINC code: MMs00847473

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3791 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.11921	SlogP: 1.80117	Reactive groups: 0

Topological Properties
Globularity: 0.106055	Sterimol/B1: 2.08083	Sterimol/B2: 3.75349	Sterimol/B3: 4.0527
Sterimol/B4: 8.25519	Sterimol/L: 15.5524

Surface and Volume Properties
Accessible surface: 551.355	Positive charged surface: 301.911	Negative charged surface: 249.444	Volume: 295.875
Hydrophobic surface: 443.978	Hydrophilic surface: 107.377

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:

MMs00847472
CHEMDIV-ZINC00261244