MMsINC Database Search


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MMsINC code: MMs02509065

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc2CCN3C4(CCC3=O)Cc3cc(O)c(OC)cc3-c(c24)c1O

InChI:

InChI=1/C21H21NO5/c1-26-15-9-13-12(7-14(15)23)10-21-5-3-17(24)22(21)6-4-11-8-16(27-2)20(25)18(13)19(11)21/h7-9,23,25H,3-6,10H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.497 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.82853	SlogP: 3.02334	Reactive groups: 0

Topological Properties
Globularity: 0.109569	Sterimol/B1: 2.57101	Sterimol/B2: 3.5422	Sterimol/B3: 3.91676
Sterimol/B4: 10.553	Sterimol/L: 13.1728

Surface and Volume Properties
Accessible surface: 567.986	Positive charged surface: 424.491	Negative charged surface: 138.54	Volume: 333.125
Hydrophobic surface: 432.229	Hydrophilic surface: 135.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.