MMsINC Database Search


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MMsINC code: MMs02354957

Type: Neutral
Formula: C₁₄H₁₉ClO₃

SMILES:

Clc1cc(C)c(OC(CCCCC)C(O)=O)cc1

InChI:

InChI=1/C14H19ClO3/c1-3-4-5-6-13(14(16)17)18-12-8-7-11(15)9-10(12)2/h7-9,13H,3-6H2,1-2H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9096 kcal/mol

Physical Properties
Molecular Weight: 270.756 g/mol	logS: -4.4005	SlogP: 4.06072	Reactive groups: 0

Topological Properties
Globularity: 0.112868	Sterimol/B1: 3.51426	Sterimol/B2: 3.60664	Sterimol/B3: 4.39129
Sterimol/B4: 7.03896	Sterimol/L: 15.4194

Surface and Volume Properties
Accessible surface: 525.888	Positive charged surface: 306.701	Negative charged surface: 219.188	Volume: 263.125
Hydrophobic surface: 419.034	Hydrophilic surface: 106.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02354958
NCID-ZINC01732197