MMsINC Database Search


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MMsINC code: MMs02901563

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)CO

InChI:

InChI=1/C14H21NO4/c1-14(2,3)19-13(18)15-11(9-16)8-10-4-6-12(17)7-5-10/h4-7,11,16-17H,8-9H2,1-3H3,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9265 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.08644	SlogP: 1.82027	Reactive groups: 0

Topological Properties
Globularity: 0.132232	Sterimol/B1: 2.99354	Sterimol/B2: 4.01404	Sterimol/B3: 5.60988
Sterimol/B4: 5.65245	Sterimol/L: 12.8755

Surface and Volume Properties
Accessible surface: 530.137	Positive charged surface: 358.844	Negative charged surface: 171.292	Volume: 265.625
Hydrophobic surface: 349.954	Hydrophilic surface: 180.183

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