MMsINC Database Search


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MMsINC code: MMs01585543

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(O)c(cc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO5/c1-10(21)12-4-3-5-14(8-12)20-17(23)11(2)25-18(24)15-7-6-13(19)9-16(15)22/h3-9,11,22H,1-2H3,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4791 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.77486	SlogP: 3.4322	Reactive groups: 0

Topological Properties
Globularity: 0.0447794	Sterimol/B1: 2.1406	Sterimol/B2: 2.45134	Sterimol/B3: 5.22002
Sterimol/B4: 7.24198	Sterimol/L: 17.9051

Surface and Volume Properties
Accessible surface: 616.774	Positive charged surface: 316.242	Negative charged surface: 300.532	Volume: 322.125
Hydrophobic surface: 450.05	Hydrophilic surface: 166.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.