MMsINC Database Search


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MMsINC code: MMs00424003

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CN1c2c(cc(cc2)C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C20H21NO4/c1-13-4-9-18-17(10-13)20(24,11-14(2)22)19(23)21(18)12-15-5-7-16(25-3)8-6-15/h4-10,24H,11-12H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1405 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -3.91367	SlogP: 3.29502	Reactive groups: 1

Topological Properties
Globularity: 0.205623	Sterimol/B1: 2.31291	Sterimol/B2: 2.84137	Sterimol/B3: 5.8038
Sterimol/B4: 10.028	Sterimol/L: 13.9777

Surface and Volume Properties
Accessible surface: 588.816	Positive charged surface: 382.978	Negative charged surface: 205.838	Volume: 328.875
Hydrophobic surface: 496.471	Hydrophilic surface: 92.345

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.