MMsINC Database Search


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MMsINC code: MMs01751074

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC)cc2

InChI:

InChI=1/C18H15ClO3/c1-3-21-14-8-9-15-16(10-14)22-11(2)17(18(15)20)12-4-6-13(19)7-5-12/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3393 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.67732	SlogP: 4.745	Reactive groups: 1

Topological Properties
Globularity: 0.0334825	Sterimol/B1: 3.18992	Sterimol/B2: 3.37412	Sterimol/B3: 4.26372
Sterimol/B4: 4.64684	Sterimol/L: 18.8756

Surface and Volume Properties
Accessible surface: 555.36	Positive charged surface: 296.036	Negative charged surface: 259.324	Volume: 292.75
Hydrophobic surface: 492.873	Hydrophilic surface: 62.487

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