MMsINC Database Search


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MMsINC code: MMs00756631

Type: Neutral
Formula: C₁₆H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C16H20ClNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h5-8,13-14H,1-4,9-10H2,(H,18,19)(H,20,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5749 kcal/mol

Physical Properties
Molecular Weight: 309.793 g/mol	logS: -3.41839	SlogP: 2.88967	Reactive groups: 0

Topological Properties
Globularity: 0.0523182	Sterimol/B1: 2.70787	Sterimol/B2: 3.36948	Sterimol/B3: 4.04639
Sterimol/B4: 6.50621	Sterimol/L: 17.6102

Surface and Volume Properties
Accessible surface: 555.163	Positive charged surface: 333.411	Negative charged surface: 221.751	Volume: 291
Hydrophobic surface: 447.298	Hydrophilic surface: 107.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00756632
CHEMBRIDGE-ZINC03889350