MMsINC Database Search


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MMsINC code: MMs00175966

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O1C(CN(CC1C)C(=O)c1oc(cc1)COc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C21H27NO4/c1-14(2)17-5-7-18(8-6-17)24-13-19-9-10-20(26-19)21(23)22-11-15(3)25-16(4)12-22/h5-10,14-16H,11-13H2,1-4H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.44 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -5.59805	SlogP: 4.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0395025	Sterimol/B1: 2.3634	Sterimol/B2: 2.96351	Sterimol/B3: 4.42644
Sterimol/B4: 8.57543	Sterimol/L: 19.6345

Surface and Volume Properties
Accessible surface: 670.294	Positive charged surface: 450.342	Negative charged surface: 219.952	Volume: 359.375
Hydrophobic surface: 534.189	Hydrophilic surface: 136.105

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