MMsINC Database Search


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MMsINC code: MMs01549666

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1oc2c(cccc2)c1C)C

InChI:

InChI=1/C18H15ClN2O4/c1-10-13-5-3-4-6-14(13)25-16(10)18(23)24-11(2)17(22)21-15-8-7-12(19)9-20-15/h3-9,11H,1-2H3,(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3701 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -5.63638	SlogP: 3.97362	Reactive groups: 0

Topological Properties
Globularity: 0.0353268	Sterimol/B1: 2.19284	Sterimol/B2: 2.56378	Sterimol/B3: 5.12851
Sterimol/B4: 7.25987	Sterimol/L: 19.2338

Surface and Volume Properties
Accessible surface: 616.271	Positive charged surface: 332.573	Negative charged surface: 277.77	Volume: 318.625
Hydrophobic surface: 503.514	Hydrophilic surface: 112.757

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.