MMsINC Database Search


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MMsINC code: MMs02960010

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O

InChI:

InChI=1/C17H25NO4/c1-11(2)16(17(20)21)18-10-9-15(19)13-5-7-14(8-6-13)22-12(3)4/h5-8,11-12,16,18H,9-10H2,1-4H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5541 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -2.77004	SlogP: 2.7454	Reactive groups: 0

Topological Properties
Globularity: 0.039624	Sterimol/B1: 2.43876	Sterimol/B2: 3.37293	Sterimol/B3: 4.41409
Sterimol/B4: 4.90427	Sterimol/L: 18.7374

Surface and Volume Properties
Accessible surface: 599.649	Positive charged surface: 395.599	Negative charged surface: 204.049	Volume: 312.25
Hydrophobic surface: 395.779	Hydrophilic surface: 203.87

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.