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MMsINC code: MMs03436428

Type: Ionized
Formula: C₁₃H₁₈NO₄P-2

SMILES:

P(=O)([O-])(C(NCc1ccccc1)C(C)C)CC(=O)[O-]

InChI:

InChI=1/C13H20NO4P/c1-10(2)13(19(17,18)9-12(15)16)14-8-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2349 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -1.48577	SlogP: -0.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0657978	Sterimol/B1: 3.06255	Sterimol/B2: 3.45549	Sterimol/B3: 3.72157
Sterimol/B4: 7.78263	Sterimol/L: 14.5966

Surface and Volume Properties
Accessible surface: 501.112	Positive charged surface: 257.998	Negative charged surface: 243.113	Volume: 265.125
Hydrophobic surface: 313.568	Hydrophilic surface: 187.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03436427
PUBCHEM-ZINC05901815