MMsINC Database Search


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MMsINC code: MMs01368132

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)c1cc(n(C(COC)C)c1C)C

InChI:

InChI=1/C21H27NO4/c1-13-8-7-9-18(16(13)4)21(24)26-12-20(23)19-10-14(2)22(17(19)5)15(3)11-25-6/h7-10,15H,11-12H2,1-6H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.285 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.24756	SlogP: 4.06438	Reactive groups: 0

Topological Properties
Globularity: 0.0316736	Sterimol/B1: 3.90308	Sterimol/B2: 4.12322	Sterimol/B3: 4.37864
Sterimol/B4: 5.51265	Sterimol/L: 21.0689

Surface and Volume Properties
Accessible surface: 661.617	Positive charged surface: 442.97	Negative charged surface: 218.647	Volume: 362.25
Hydrophobic surface: 575.689	Hydrophilic surface: 85.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.