MMsINC Database Search


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MMsINC code: MMs00080205

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cccc(NC(=O)C2Oc3c(OC2)cccc3)c1C

InChI:

InChI=1/C16H14ClNO3/c1-10-11(17)5-4-6-12(10)18-16(19)15-9-20-13-7-2-3-8-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3953 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.52567	SlogP: 3.42692	Reactive groups: 0

Topological Properties
Globularity: 0.0184135	Sterimol/B1: 2.01652	Sterimol/B2: 2.91425	Sterimol/B3: 2.98278
Sterimol/B4: 6.72866	Sterimol/L: 16.7094

Surface and Volume Properties
Accessible surface: 518.071	Positive charged surface: 275.245	Negative charged surface: 242.826	Volume: 272.375
Hydrophobic surface: 465.378	Hydrophilic surface: 52.693

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