MMsINC Database Search


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MMsINC code: MMs01480384

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO4/c1-11(21)13-6-5-7-14(10-13)20-17(22)12(2)24-18(23)15-8-3-4-9-16(15)19/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.56 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.13681	SlogP: 3.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0438009	Sterimol/B1: 2.15999	Sterimol/B2: 2.3639	Sterimol/B3: 5.13431
Sterimol/B4: 7.09856	Sterimol/L: 17.2602

Surface and Volume Properties
Accessible surface: 599.534	Positive charged surface: 306.009	Negative charged surface: 293.525	Volume: 313.5
Hydrophobic surface: 480.245	Hydrophilic surface: 119.289

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.