MMsINC Database Search


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MMsINC code: MMs01840750

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OC)ccc1OC

InChI:

InChI=1/C16H15NO4/c1-19-10-7-8-13(20-2)12(9-10)16-17-15(18)11-5-3-4-6-14(11)21-16/h3-9,16H,1-2H3,(H,17,18)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7365 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.47962	SlogP: 2.6203	Reactive groups: 0

Topological Properties
Globularity: 0.0533046	Sterimol/B1: 2.42089	Sterimol/B2: 2.7881	Sterimol/B3: 3.72925
Sterimol/B4: 7.93555	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 510.658	Positive charged surface: 347.791	Negative charged surface: 162.867	Volume: 265.625
Hydrophobic surface: 433.197	Hydrophilic surface: 77.461

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.