MMsINC Database Search


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MMsINC code: MMs01215359

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O)c1cc(ccc1)CC

InChI:

InChI=1/C20H25NO4/c1-6-15-9-8-10-16(11-15)25-12-17(22)18-13(3)19(20(23)24-7-2)21(5)14(18)4/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)=80.7526 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.1966	SlogP: 4.00191	Reactive groups: 0

Topological Properties
Globularity: 0.0490431	Sterimol/B1: 3.8567	Sterimol/B2: 4.06456	Sterimol/B3: 5.0489
Sterimol/B4: 5.30673	Sterimol/L: 20.8807

Surface and Volume Properties
Accessible surface: 652.88	Positive charged surface: 431.302	Negative charged surface: 221.578	Volume: 350.5
Hydrophobic surface: 530.149	Hydrophilic surface: 122.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.