MMsINC Database Search


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MMsINC code: MMs02616388

Type: Neutral
Formula: C₁₅H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CC(NC(OC(C)(C)C)=O)CC(O)=O

InChI:

InChI=1/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6603 kcal/mol

Physical Properties
Molecular Weight: 313.781 g/mol	logS: -3.26298	SlogP: 3.25047	Reactive groups: 0

Topological Properties
Globularity: 0.193468	Sterimol/B1: 3.3689	Sterimol/B2: 4.90587	Sterimol/B3: 4.99224
Sterimol/B4: 7.86813	Sterimol/L: 11.7868

Surface and Volume Properties
Accessible surface: 525.965	Positive charged surface: 310.647	Negative charged surface: 215.318	Volume: 294.125
Hydrophobic surface: 370.598	Hydrophilic surface: 155.367

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

MMs02616389
PEPTECH-ZINC02385918