MMsINC Database Search


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MMsINC code: MMs01216096

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(CC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)c1ccc(cc1OC)C

InChI:

InChI=1/C21H27NO5/c1-7-22-15(5)19(14(4)20(22)21(24)26-8-2)16(23)12-27-17-10-9-13(3)11-18(17)25-6/h9-11H,7-8,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7698 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -4.05897	SlogP: 4.14666	Reactive groups: 0

Topological Properties
Globularity: 0.0809077	Sterimol/B1: 2.29861	Sterimol/B2: 3.84734	Sterimol/B3: 4.8608
Sterimol/B4: 6.53324	Sterimol/L: 19.7479

Surface and Volume Properties
Accessible surface: 688.281	Positive charged surface: 467.849	Negative charged surface: 220.432	Volume: 372.625
Hydrophobic surface: 568.106	Hydrophilic surface: 120.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.