MMsINC Database Search


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MMsINC code: MMs00498893

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)C1(C)C(C(OCC)=O)C1=C(C)C

InChI:

InChI=1/C17H19ClO3/c1-5-21-16(20)14-13(10(2)3)17(14,4)15(19)11-6-8-12(18)9-7-11/h6-9,14H,5H2,1-4H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6555 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.5031	SlogP: 4.0583	Reactive groups: 0

Topological Properties
Globularity: 0.148234	Sterimol/B1: 2.16786	Sterimol/B2: 2.90183	Sterimol/B3: 4.77542
Sterimol/B4: 9.5397	Sterimol/L: 13.896

Surface and Volume Properties
Accessible surface: 562.631	Positive charged surface: 317.877	Negative charged surface: 244.754	Volume: 299.875
Hydrophobic surface: 493.728	Hydrophilic surface: 68.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.