MMsINC Database Search


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MMsINC code: MMs00757174

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

o1cccc1C(NC(=O)CC)c1c2c(ccc1OC(=O)C)cccc2

InChI:

InChI=1/C20H19NO4/c1-3-18(23)21-20(17-9-6-12-24-17)19-15-8-5-4-7-14(15)10-11-16(19)25-13(2)22/h4-12,20H,3H2,1-2H3,(H,21,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5067 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.49101	SlogP: 4.0692	Reactive groups: 0

Topological Properties
Globularity: 0.327213	Sterimol/B1: 2.43043	Sterimol/B2: 3.24979	Sterimol/B3: 6.80949
Sterimol/B4: 8.52137	Sterimol/L: 13.9968

Surface and Volume Properties
Accessible surface: 564.51	Positive charged surface: 315.055	Negative charged surface: 239.962	Volume: 323.5
Hydrophobic surface: 489.798	Hydrophilic surface: 74.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.