MMsINC Database Search


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MMsINC code: MMs01431050

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C20H25NO5/c1-13-6-14(2)10-21(9-13)19(22)12-26-20(23)7-15-11-25-18-8-16(24-3)4-5-17(15)18/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2907 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -4.54806	SlogP: 3.03157	Reactive groups: 1

Topological Properties
Globularity: 0.0632855	Sterimol/B1: 2.25938	Sterimol/B2: 2.69414	Sterimol/B3: 5.90757
Sterimol/B4: 7.5991	Sterimol/L: 18.696

Surface and Volume Properties
Accessible surface: 653.316	Positive charged surface: 460.391	Negative charged surface: 189.644	Volume: 351
Hydrophobic surface: 519.842	Hydrophilic surface: 133.474

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.