MMsINC Database Search


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MMsINC code: MMs02296539

Type: Neutral
Formula: C₁₄H₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C14H9Cl2NO/c1-8-2-5-13-12(6-8)17-14(18-13)10-4-3-9(15)7-11(10)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.415 kcal/mol

Physical Properties
Molecular Weight: 278.138 g/mol	logS: -6.64305	SlogP: 5.11002	Reactive groups: 0

Topological Properties
Globularity: 0.00419752	Sterimol/B1: 2.10247	Sterimol/B2: 2.51221	Sterimol/B3: 3.87495
Sterimol/B4: 5.1977	Sterimol/L: 16.0593

Surface and Volume Properties
Accessible surface: 478.059	Positive charged surface: 210.435	Negative charged surface: 267.624	Volume: 239.875
Hydrophobic surface: 447.412	Hydrophilic surface: 30.647

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.