MMsINC Database Search


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MMsINC code: MMs02524917

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C17H25NO4/c1-12(2)9-11-22-15-6-4-14(5-7-15)16(19)8-10-18-13(3)17(20)21/h4-7,12-13,18H,8-11H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7182 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.2715	SlogP: 2.747	Reactive groups: 0

Topological Properties
Globularity: 0.0245726	Sterimol/B1: 2.51427	Sterimol/B2: 3.48131	Sterimol/B3: 3.78267
Sterimol/B4: 5.9794	Sterimol/L: 20.2099

Surface and Volume Properties
Accessible surface: 614.573	Positive charged surface: 406.847	Negative charged surface: 207.726	Volume: 313.625
Hydrophobic surface: 409.725	Hydrophilic surface: 204.848

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.