MMsINC Database Search


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MMsINC code: MMs01717992

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(CC(OCC)=O)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C16H15NO3/c1-2-19-16(18)10-20-11-7-8-13-12-5-3-4-6-14(12)17-15(13)9-11/h3-9,17H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.373 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.30722	SlogP: 3.263	Reactive groups: 1

Topological Properties
Globularity: 0.00593599	Sterimol/B1: 2.37533	Sterimol/B2: 2.37615	Sterimol/B3: 3.37477
Sterimol/B4: 4.65537	Sterimol/L: 19.0131

Surface and Volume Properties
Accessible surface: 535.962	Positive charged surface: 315.957	Negative charged surface: 207.534	Volume: 260.125
Hydrophobic surface: 439	Hydrophilic surface: 96.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.