MMsINC Database Search


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MMsINC code: MMs00211666

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H21NO4/c1-5-25-17-8-6-16(7-9-17)22-13(2)21(14(3)23)19-12-18(26-15(4)24)10-11-20(19)22/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.402 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.74942	SlogP: 4.46552	Reactive groups: 0

Topological Properties
Globularity: 0.0540708	Sterimol/B1: 2.93268	Sterimol/B2: 4.01999	Sterimol/B3: 4.17026
Sterimol/B4: 7.56277	Sterimol/L: 18.203

Surface and Volume Properties
Accessible surface: 650.242	Positive charged surface: 379.765	Negative charged surface: 264.518	Volume: 343.375
Hydrophobic surface: 537.195	Hydrophilic surface: 113.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.