MMsINC Database Search


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MMsINC code: MMs01902383

Type: Neutral
Formula: C₁₅H₁₈NO₃P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C15H18NO3P/c17-12-20(18,19)15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7971 kcal/mol

Physical Properties
Molecular Weight: 291.287 g/mol	logS: -1.69807	SlogP: 1.9869	Reactive groups: 0

Topological Properties
Globularity: 0.161374	Sterimol/B1: 3.50337	Sterimol/B2: 3.8479	Sterimol/B3: 4.31756
Sterimol/B4: 6.2452	Sterimol/L: 13.6288

Surface and Volume Properties
Accessible surface: 526.23	Positive charged surface: 302.149	Negative charged surface: 224.081	Volume: 276.375
Hydrophobic surface: 401.356	Hydrophilic surface: 124.874

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01902384
IBS-ZINC04860596