MMsINC Database Search


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MMsINC code: MMs01418304

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C20H25NO5/c1-6-7-21-13(2)8-18(14(21)3)19(22)12-26-20(23)15-9-16(24-4)11-17(10-15)25-5/h8-11H,6-7,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0129 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.45961	SlogP: 3.83824	Reactive groups: 0

Topological Properties
Globularity: 0.0137376	Sterimol/B1: 2.48378	Sterimol/B2: 3.55816	Sterimol/B3: 4.18405
Sterimol/B4: 6.20049	Sterimol/L: 20.8157

Surface and Volume Properties
Accessible surface: 661.123	Positive charged surface: 464.338	Negative charged surface: 196.784	Volume: 357.125
Hydrophobic surface: 540.108	Hydrophilic surface: 121.015

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.