MMsINC Database Search


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MMsINC code: MMs01261107

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O1c2cc(ccc2OC1)C(OCC(=O)N1CC2(CC(CC1C2)(C)C)C)=O

InChI:

InChI=1/C20H25NO5/c1-19(2)7-14-8-20(3,10-19)11-21(14)17(22)9-24-18(23)13-4-5-15-16(6-13)26-12-25-15/h4-6,14H,7-12H2,1-3H3/t14-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.729 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -4.20159	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.0622704	Sterimol/B1: 2.49028	Sterimol/B2: 3.23244	Sterimol/B3: 5.66367
Sterimol/B4: 6.33536	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 607.227	Positive charged surface: 415.103	Negative charged surface: 192.124	Volume: 344.125
Hydrophobic surface: 432.428	Hydrophilic surface: 174.799

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