MMsINC Database Search


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MMsINC code: MMs02520437

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C(COC1=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C16H13NO3/c18-16-19-10-11(20-16)9-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11H,9-10H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3802 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.0493	SlogP: 3.5963	Reactive groups: 0

Topological Properties
Globularity: 0.0702549	Sterimol/B1: 2.43908	Sterimol/B2: 3.03321	Sterimol/B3: 3.24543
Sterimol/B4: 9.1055	Sterimol/L: 12.2401

Surface and Volume Properties
Accessible surface: 471.493	Positive charged surface: 255.481	Negative charged surface: 205.155	Volume: 250.25
Hydrophobic surface: 387.292	Hydrophilic surface: 84.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.