MMsINC Database Search


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MMsINC code: MMs02856939

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(O)(C)c1oc2c(c1)cccc2OC

InChI:

InChI=1/C17H15ClO3/c1-17(19,12-6-8-13(18)9-7-12)15-10-11-4-3-5-14(20-2)16(11)21-15/h3-10,19H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3773 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -5.63393	SlogP: 4.6621	Reactive groups: 0

Topological Properties
Globularity: 0.150844	Sterimol/B1: 2.03759	Sterimol/B2: 3.83992	Sterimol/B3: 5.83127
Sterimol/B4: 6.58881	Sterimol/L: 13.4757

Surface and Volume Properties
Accessible surface: 533.507	Positive charged surface: 293.801	Negative charged surface: 233.811	Volume: 282.625
Hydrophobic surface: 478.532	Hydrophilic surface: 54.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.