MMsINC Database Search


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MMsINC code: MMs01951191

Type: Neutral
Formula: C₁₁H₁₄NO₄P

SMILES:

P(O)(=O)(CN)C1Cc2c(cccc2)C1C(O)=O

InChI:

InChI=1/C11H14NO4P/c12-6-17(15,16)9-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-4,9-10H,5-6,12H2,(H,13,14)(H,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.899 kcal/mol

Physical Properties
Molecular Weight: 255.21 g/mol	logS: -0.29214	SlogP: -0.10413	Reactive groups: 0

Topological Properties
Globularity: 0.0935874	Sterimol/B1: 3.03734	Sterimol/B2: 3.31759	Sterimol/B3: 3.48341
Sterimol/B4: 6.03753	Sterimol/L: 13.2876

Surface and Volume Properties
Accessible surface: 438.477	Positive charged surface: 282.646	Negative charged surface: 155.831	Volume: 220.5
Hydrophobic surface: 252.391	Hydrophilic surface: 186.086

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01951192
IBS-ZINC05477779