MMsINC Database Search


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MMsINC code: MMs02213335

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C18H14ClNO2/c1-11-8-14(19)6-7-16(11)20-18(22)15-9-12-4-2-3-5-13(12)10-17(15)21/h2-10,21H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3302 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.76556	SlogP: 4.75952	Reactive groups: 0

Topological Properties
Globularity: 0.0189497	Sterimol/B1: 2.13174	Sterimol/B2: 2.17749	Sterimol/B3: 3.40016
Sterimol/B4: 7.29322	Sterimol/L: 17.4445

Surface and Volume Properties
Accessible surface: 537.804	Positive charged surface: 259.44	Negative charged surface: 267.254	Volume: 287.375
Hydrophobic surface: 473.029	Hydrophilic surface: 64.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.