MMsINC Database Search


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MMsINC code: MMs03311778

Type: Neutral
Formula: C₁₃H₁₈NO₄P

SMILES:

P(OCC)(OCC)(=O)C(Cc1ccc(O)cc1)C#N

InChI:

InChI=1/C13H18NO4P/c1-3-17-19(16,18-4-2)13(10-14)9-11-5-7-12(15)8-6-11/h5-8,13,15H,3-4,9H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9206 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -2.11059	SlogP: 2.02275	Reactive groups: 0

Topological Properties
Globularity: 0.262919	Sterimol/B1: 2.44216	Sterimol/B2: 2.77526	Sterimol/B3: 6.90082
Sterimol/B4: 7.57877	Sterimol/L: 13.1331

Surface and Volume Properties
Accessible surface: 518.775	Positive charged surface: 332.502	Negative charged surface: 186.272	Volume: 267.75
Hydrophobic surface: 339.534	Hydrophilic surface: 179.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.