MMsINC Database Search


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MMsINC code: MMs00479747

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1cc2C=3OC(=O)C(CCO)=C(C=3C(=O)Nc2cc1)C

InChI:

InChI=1/C15H12ClNO4/c1-7-9(4-5-18)15(20)21-13-10-6-8(16)2-3-11(10)17-14(19)12(7)13/h2-3,6,18H,4-5H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8605 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -4.42703	SlogP: 2.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0348873	Sterimol/B1: 2.47153	Sterimol/B2: 2.77407	Sterimol/B3: 3.18896
Sterimol/B4: 7.08897	Sterimol/L: 14.8668

Surface and Volume Properties
Accessible surface: 487.285	Positive charged surface: 262.938	Negative charged surface: 224.347	Volume: 259.25
Hydrophobic surface: 327.207	Hydrophilic surface: 160.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.