MMsINC Database Search


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MMsINC code: MMs02356626

Type: Neutral
Formula: C₁₅H₂₁ClO₃

SMILES:

ClC(C(O)C(OCCC(C)C)=O)(C)c1ccccc1

InChI:

InChI=1/C15H21ClO3/c1-11(2)9-10-19-14(18)13(17)15(3,16)12-7-5-4-6-8-12/h4-8,11,13,17H,9-10H2,1-3H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1079 kcal/mol

Physical Properties
Molecular Weight: 284.783 g/mol	logS: -4.21598	SlogP: 3.4023	Reactive groups: 1

Topological Properties
Globularity: 0.0550897	Sterimol/B1: 3.06362	Sterimol/B2: 3.14279	Sterimol/B3: 4.66386
Sterimol/B4: 4.92379	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 526.838	Positive charged surface: 310.075	Negative charged surface: 216.763	Volume: 278.875
Hydrophobic surface: 365.254	Hydrophilic surface: 161.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.