MMsINC Database Search


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MMsINC code: MMs02264134

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O1C23C(NC1c1c(cc4OCOc4c1)C2=O)CCC3

InChI:

InChI=1/C14H13NO4/c16-12-7-4-9-10(18-6-17-9)5-8(7)13-15-11-2-1-3-14(11,12)19-13/h4-5,11,13,15H,1-3,6H2/t11-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7875 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.46059	SlogP: 1.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0790172	Sterimol/B1: 2.83267	Sterimol/B2: 3.33084	Sterimol/B3: 3.44565
Sterimol/B4: 5.35558	Sterimol/L: 13.8475

Surface and Volume Properties
Accessible surface: 427.995	Positive charged surface: 294.34	Negative charged surface: 133.655	Volume: 225.25
Hydrophobic surface: 303.456	Hydrophilic surface: 124.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.