MMsINC Database Search


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MMsINC code: MMs02442659

Type: Neutral
Formula: C₁₅H₁₀ClNO

SMILES:

Clc1ccccc1\C=C/c1oc2c(n1)cccc2

InChI:

InChI=1/C15H10ClNO/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-15/h1-10H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3656 kcal/mol

Physical Properties
Molecular Weight: 255.704 g/mol	logS: -4.82828	SlogP: 4.6516	Reactive groups: 0

Topological Properties
Globularity: 0.0847913	Sterimol/B1: 2.24812	Sterimol/B2: 3.19495	Sterimol/B3: 5.25687
Sterimol/B4: 6.61354	Sterimol/L: 12.8301

Surface and Volume Properties
Accessible surface: 446.864	Positive charged surface: 222.091	Negative charged surface: 224.772	Volume: 236.75
Hydrophobic surface: 413.992	Hydrophilic surface: 32.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.