MMsINC Database Search


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MMsINC code: MMs00557883

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CCn1c2c(cc(O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C19H18ClNO3/c1-12-18(19(23)24-2)16-11-15(22)7-8-17(16)21(12)10-9-13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6155 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.46562	SlogP: 4.60439	Reactive groups: 0

Topological Properties
Globularity: 0.036567	Sterimol/B1: 2.31198	Sterimol/B2: 2.67289	Sterimol/B3: 4.09294
Sterimol/B4: 8.48601	Sterimol/L: 17.3814

Surface and Volume Properties
Accessible surface: 599.159	Positive charged surface: 320	Negative charged surface: 273.623	Volume: 323.75
Hydrophobic surface: 508.082	Hydrophilic surface: 91.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.