MMsINC Database Search


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MMsINC code: MMs01189064

Type: Neutral
Formula: C₁₉H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)CCC)C(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-2-11-20-16-9-6-10-18(15(16)12-17(20)19(21)22)23-13-14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0895 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.29882	SlogP: 3.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0653137	Sterimol/B1: 2.98758	Sterimol/B2: 4.21504	Sterimol/B3: 4.80991
Sterimol/B4: 6.25134	Sterimol/L: 16.9385

Surface and Volume Properties
Accessible surface: 571.401	Positive charged surface: 323.059	Negative charged surface: 244.332	Volume: 307.375
Hydrophobic surface: 459.231	Hydrophilic surface: 112.17

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

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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Ions/Tautomers related molecules

MMs01189065
COMGENEX-ZINC06704565