MMsINC Database Search


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MMsINC code: MMs01450742

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C19H16ClNO4/c1-12-7-19(23)25-17-9-15(5-6-16(12)17)24-11-18(22)21-10-13-3-2-4-14(20)8-13/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8324 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -5.82654	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0292695	Sterimol/B1: 1.969	Sterimol/B2: 3.65391	Sterimol/B3: 4.70163
Sterimol/B4: 6.56283	Sterimol/L: 19.1094

Surface and Volume Properties
Accessible surface: 624.269	Positive charged surface: 321.034	Negative charged surface: 303.235	Volume: 324.375
Hydrophobic surface: 491.212	Hydrophilic surface: 133.057

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.