MMsINC Database Search


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MMsINC code: MMs02567718

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1cccc(NC(=O)C(OC(=O)c2c3c(ccc2)cccc3)C)c1C

InChI:

InChI=1/C21H18ClNO3/c1-13-18(22)11-6-12-19(13)23-20(24)14(2)26-21(25)17-10-5-8-15-7-3-4-9-16(15)17/h3-12,14H,1-2H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.961 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -6.86289	SlogP: 4.98562	Reactive groups: 0

Topological Properties
Globularity: 0.032612	Sterimol/B1: 2.45913	Sterimol/B2: 3.33191	Sterimol/B3: 3.50173
Sterimol/B4: 6.75254	Sterimol/L: 19.3965

Surface and Volume Properties
Accessible surface: 622.455	Positive charged surface: 308.8	Negative charged surface: 302.746	Volume: 342.375
Hydrophobic surface: 549.154	Hydrophilic surface: 73.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.