MMsINC Database Search


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MMsINC code: MMs02159398

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

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

InChI:

InChI=1/C14H18ClNO3/c1-10(17)14(2,3)19-13(18)16-9-8-11-4-6-12(15)7-5-11/h4-7H,8-9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9142 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.39672	SlogP: 2.97627	Reactive groups: 0

Topological Properties
Globularity: 0.0733503	Sterimol/B1: 2.01913	Sterimol/B2: 2.83746	Sterimol/B3: 4.26679
Sterimol/B4: 5.57901	Sterimol/L: 17.3404

Surface and Volume Properties
Accessible surface: 534.35	Positive charged surface: 298.049	Negative charged surface: 236.301	Volume: 268.25
Hydrophobic surface: 428.566	Hydrophilic surface: 105.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.