MMsINC Database Search


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MMsINC code: MMs00526208

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccccc1Cn1c2c(cc(O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C18H16ClNO3/c1-11-17(18(22)23-2)14-9-13(21)7-8-16(14)20(11)10-12-5-3-4-6-15(12)19/h3-9,21H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.299 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.40415	SlogP: 4.41002	Reactive groups: 0

Topological Properties
Globularity: 0.121152	Sterimol/B1: 2.36987	Sterimol/B2: 3.00555	Sterimol/B3: 4.41146
Sterimol/B4: 8.57608	Sterimol/L: 13.9144

Surface and Volume Properties
Accessible surface: 537.621	Positive charged surface: 308.48	Negative charged surface: 224.272	Volume: 302.5
Hydrophobic surface: 434.859	Hydrophilic surface: 102.762

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.