MMsINC Database Search


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MMsINC code: MMs02126033

Type: Neutral
Formula: C₁₆H₁₈NO₅P

SMILES:

P(O)(O)(=O)Cc1ccccc1-c1cc(ccc1)CC(N)C(O)=O

InChI:

InChI=1/C16H18NO5P/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-23(20,21)22/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9356 kcal/mol

Physical Properties
Molecular Weight: 335.296 g/mol	logS: -2.83753	SlogP: 1.18187	Reactive groups: 0

Topological Properties
Globularity: 0.219058	Sterimol/B1: 2.87952	Sterimol/B2: 3.40298	Sterimol/B3: 6.59923
Sterimol/B4: 7.23815	Sterimol/L: 14.8377

Surface and Volume Properties
Accessible surface: 545.255	Positive charged surface: 324.263	Negative charged surface: 218.499	Volume: 300.125
Hydrophobic surface: 309.714	Hydrophilic surface: 235.541

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.