MMsINC Database Search


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MMsINC code: MMs02301414

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccc(cc1)C(C)(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15ClO2/c1-16(2,13-7-9-14(17)10-8-13)12-5-3-11(4-6-12)15(18)19/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7992 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -5.23539	SlogP: 4.3641	Reactive groups: 0

Topological Properties
Globularity: 0.196227	Sterimol/B1: 2.27139	Sterimol/B2: 2.69761	Sterimol/B3: 5.23418
Sterimol/B4: 7.19597	Sterimol/L: 13.9063

Surface and Volume Properties
Accessible surface: 487.474	Positive charged surface: 244.421	Negative charged surface: 243.053	Volume: 260.25
Hydrophobic surface: 359.6	Hydrophilic surface: 127.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02301415
NCID-ZINC01665257