MMsINC Database Search


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MMsINC code: MMs03034568

Type: Neutral
Formula: C₁₈H₂₇NO₅

SMILES:

O(CC(OC(=O)C(O)=O)CNC(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H27NO5/c1-12(2)19-10-15(24-17(22)16(20)21)11-23-14-8-6-13(7-9-14)18(3,4)5/h6-9,12,15,19H,10-11H2,1-5H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2932 kcal/mol

Physical Properties
Molecular Weight: 337.416 g/mol	logS: -4.28021	SlogP: 2.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0479207	Sterimol/B1: 2.24156	Sterimol/B2: 2.68464	Sterimol/B3: 4.85677
Sterimol/B4: 8.52327	Sterimol/L: 17.9179

Surface and Volume Properties
Accessible surface: 640.305	Positive charged surface: 414.69	Negative charged surface: 225.614	Volume: 339.625
Hydrophobic surface: 401.324	Hydrophilic surface: 238.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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.