MMsINC Database Search


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MMsINC code: MMs00074599

Type: Neutral
Formula: C₁₄H₁₀ClNO₂

SMILES:

Clc1ccccc1C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C14H10ClNO2/c15-11-7-3-1-5-9(11)14-16-13(17)10-6-2-4-8-12(10)18-14/h1-8,14H,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0683 kcal/mol

Physical Properties
Molecular Weight: 259.692 g/mol	logS: -4.11315	SlogP: 3.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0394576	Sterimol/B1: 2.097	Sterimol/B2: 3.84179	Sterimol/B3: 4.09061
Sterimol/B4: 5.4528	Sterimol/L: 14.0808

Surface and Volume Properties
Accessible surface: 445.338	Positive charged surface: 209.071	Negative charged surface: 236.267	Volume: 229.625
Hydrophobic surface: 380.128	Hydrophilic surface: 65.21

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.