MMsINC Database Search


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MMsINC code: MMs02678004

Type: Neutral
Formula: C₁₄H₉Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)-c1oc2cc([nH]c2c1)C(OC)=O

InChI:

InChI=1/C14H9Cl2NO3/c1-19-14(18)11-6-13-10(17-11)5-12(20-13)7-2-3-8(15)9(16)4-7/h2-6,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3844 kcal/mol

Physical Properties
Molecular Weight: 310.136 g/mol	logS: -5.64064	SlogP: 4.5213	Reactive groups: 0

Topological Properties
Globularity: 0.00298263	Sterimol/B1: 2.37423	Sterimol/B2: 2.3749	Sterimol/B3: 4.23197
Sterimol/B4: 4.50066	Sterimol/L: 17.837

Surface and Volume Properties
Accessible surface: 518.589	Positive charged surface: 245.122	Negative charged surface: 273.467	Volume: 258.875
Hydrophobic surface: 437.454	Hydrophilic surface: 81.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.