MMsINC Database Search


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MMsINC code: MMs00981917

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1C(C(CC1=O)C(=O)NC1CC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H19NO5/c1-20-12-6-3-9(7-13(12)21-2)15-11(8-14(18)22-15)16(19)17-10-4-5-10/h3,6-7,10-11,15H,4-5,8H2,1-2H3,(H,17,19)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0305 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.37956	SlogP: 1.6821	Reactive groups: 0

Topological Properties
Globularity: 0.109739	Sterimol/B1: 2.33051	Sterimol/B2: 5.1012	Sterimol/B3: 5.55739
Sterimol/B4: 6.2825	Sterimol/L: 16.2641

Surface and Volume Properties
Accessible surface: 568.078	Positive charged surface: 396.151	Negative charged surface: 171.927	Volume: 290.75
Hydrophobic surface: 402.379	Hydrophilic surface: 165.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.