MMsINC Database Search


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MMsINC code: MMs02091443

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1cc(ccc1)C=1C(Oc2c(ccc(OCC)c2)C=1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6312 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.99077	SlogP: 4.5884	Reactive groups: 0

Topological Properties
Globularity: 0.0359269	Sterimol/B1: 3.29052	Sterimol/B2: 3.86021	Sterimol/B3: 4.1566
Sterimol/B4: 4.2103	Sterimol/L: 17.5684

Surface and Volume Properties
Accessible surface: 546.326	Positive charged surface: 282.718	Negative charged surface: 263.608	Volume: 289.125
Hydrophobic surface: 459.49	Hydrophilic surface: 86.836

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.