MMsINC Database Search


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MMsINC code: MMs02005062

Type: Neutral
Formula: C₁₆H₁₈NO₃P

SMILES:

P(O)(=O)(C(NC(=O)Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H18NO3P/c1-13(21(19,20)15-10-6-3-7-11-15)17-16(18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5813 kcal/mol

Physical Properties
Molecular Weight: 303.298 g/mol	logS: -3.04538	SlogP: 1.21697	Reactive groups: 0

Topological Properties
Globularity: 0.0703427	Sterimol/B1: 2.29074	Sterimol/B2: 2.63511	Sterimol/B3: 4.91701
Sterimol/B4: 6.79823	Sterimol/L: 16.5248

Surface and Volume Properties
Accessible surface: 551.433	Positive charged surface: 307.225	Negative charged surface: 244.208	Volume: 289.75
Hydrophobic surface: 437.79	Hydrophilic surface: 113.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.