MMsINC Database Search


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MMsINC code: MMs02861349

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O1C=2N(c3c(ccc4OCOc34)C(=O)C=2CC1C(C)C)C

InChI:

InChI=1/C16H17NO4/c1-8(2)12-6-10-14(18)9-4-5-11-15(20-7-19-11)13(9)17(3)16(10)21-12/h4-5,8,12H,6-7H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2459 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.14043	SlogP: 2.7043	Reactive groups: 1

Topological Properties
Globularity: 0.0559807	Sterimol/B1: 2.73781	Sterimol/B2: 2.82929	Sterimol/B3: 3.90806
Sterimol/B4: 6.48405	Sterimol/L: 14.1716

Surface and Volume Properties
Accessible surface: 499.811	Positive charged surface: 366.428	Negative charged surface: 133.383	Volume: 266.75
Hydrophobic surface: 376.26	Hydrophilic surface: 123.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.