MMsINC Database Search


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MMsINC code: MMs00754856

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)COC(=O)c1cc(O)nc2c1cccc2

InChI:

InChI=1/C17H12ClNO3/c18-12-7-5-11(6-8-12)10-22-17(21)14-9-16(20)19-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4971 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.80665	SlogP: 4.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0493411	Sterimol/B1: 2.52625	Sterimol/B2: 3.6161	Sterimol/B3: 3.71339
Sterimol/B4: 7.47529	Sterimol/L: 17.4694

Surface and Volume Properties
Accessible surface: 546.222	Positive charged surface: 265.731	Negative charged surface: 274.955	Volume: 280.125
Hydrophobic surface: 427.562	Hydrophilic surface: 118.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.