MMsINC Database Search


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MMsINC code: MMs03027676

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O

InChI:

InChI=1/C14H18ClNO3/c1-9(2)13(14(18)19)16-8-7-12(17)10-3-5-11(15)6-4-10/h3-6,9,13,16H,7-8H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4086 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -2.79953	SlogP: 2.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0546309	Sterimol/B1: 3.00262	Sterimol/B2: 3.74917	Sterimol/B3: 4.01649
Sterimol/B4: 4.40531	Sterimol/L: 17.2623

Surface and Volume Properties
Accessible surface: 523.771	Positive charged surface: 294.803	Negative charged surface: 228.967	Volume: 269.25
Hydrophobic surface: 367.529	Hydrophilic surface: 156.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.