MMsINC Database Search


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MMsINC code: MMs02373966

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(OC1)cc1NC(CC(=O)c1c2)c1cc(OC)ccc1

InChI:

InChI=1/C17H15NO4/c1-20-11-4-2-3-10(5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.433 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.29039	SlogP: 3.259	Reactive groups: 0

Topological Properties
Globularity: 0.108019	Sterimol/B1: 3.02366	Sterimol/B2: 3.95979	Sterimol/B3: 4.44497
Sterimol/B4: 6.46649	Sterimol/L: 15.8463

Surface and Volume Properties
Accessible surface: 504.997	Positive charged surface: 345.325	Negative charged surface: 159.672	Volume: 269.125
Hydrophobic surface: 379.696	Hydrophilic surface: 125.301

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.