MMsINC Database Search


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MMsINC code: MMs02825291

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2464 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -1.68495	SlogP: 1.05137	Reactive groups: 0

Topological Properties
Globularity: 0.0342431	Sterimol/B1: 2.81196	Sterimol/B2: 3.5402	Sterimol/B3: 3.66862
Sterimol/B4: 4.09741	Sterimol/L: 18.3478

Surface and Volume Properties
Accessible surface: 549.716	Positive charged surface: 378.493	Negative charged surface: 171.223	Volume: 268.125
Hydrophobic surface: 354.66	Hydrophilic surface: 195.056

Pharmacophoric Properties
Hydrogen bond donors: 4	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.