MMsINC Database Search


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MMsINC code: MMs00107684

Type: Neutral
Formula: C₁₅H₉NO₃

SMILES:

O1c2c(N=C3c4c(cccc4)C(=O)C13O)cccc2

InChI:

InChI=1/C15H9NO3/c17-14-10-6-2-1-5-9(10)13-15(14,18)19-12-8-4-3-7-11(12)16-13/h1-8,18H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8285 kcal/mol

Physical Properties
Molecular Weight: 251.241 g/mol	logS: -4.11481	SlogP: 2.0847	Reactive groups: 0

Topological Properties
Globularity: 0.0308739	Sterimol/B1: 2.52215	Sterimol/B2: 2.68062	Sterimol/B3: 3.55648
Sterimol/B4: 6.21578	Sterimol/L: 14.0391

Surface and Volume Properties
Accessible surface: 441.338	Positive charged surface: 228.145	Negative charged surface: 213.193	Volume: 225.125
Hydrophobic surface: 334.815	Hydrophilic surface: 106.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.