MMsINC Database Search


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MMsINC code: MMs03805186

Type: Neutral
Formula: C₂₀H₁₃ClO₂

SMILES:

Clc1c2c(ccc1)C(=O)c1c(cccc1)C2(O)c1ccccc1

InChI:

InChI=1/C20H13ClO2/c21-17-12-6-10-15-18(17)20(23,13-7-2-1-3-8-13)16-11-5-4-9-14(16)19(15)22/h1-12,23H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0427 kcal/mol

Physical Properties
Molecular Weight: 320.775 g/mol	logS: -5.8533	SlogP: 4.4801	Reactive groups: 0

Topological Properties
Globularity: 0.354726	Sterimol/B1: 2.47116	Sterimol/B2: 3.21508	Sterimol/B3: 5.65263
Sterimol/B4: 8.53477	Sterimol/L: 12.0975

Surface and Volume Properties
Accessible surface: 507.38	Positive charged surface: 245.671	Negative charged surface: 261.709	Volume: 294.375
Hydrophobic surface: 453.154	Hydrophilic surface: 54.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.