MMsINC Database Search


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MMsINC code: MMs00160022

Type: Neutral
Formula: C₁₆H₁₈ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OCC(=O)N(C)C

InChI:

InChI=1/C16H18ClNO4/c1-4-5-10-6-16(20)22-13-8-14(12(17)7-11(10)13)21-9-15(19)18(2)3/h6-8H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9366 kcal/mol

Physical Properties
Molecular Weight: 323.776 g/mol	logS: -4.98309	SlogP: 2.9095	Reactive groups: 0

Topological Properties
Globularity: 0.0217607	Sterimol/B1: 2.44638	Sterimol/B2: 3.30167	Sterimol/B3: 3.76241
Sterimol/B4: 7.49637	Sterimol/L: 17.4234

Surface and Volume Properties
Accessible surface: 569.377	Positive charged surface: 361.137	Negative charged surface: 208.24	Volume: 294.25
Hydrophobic surface: 440.312	Hydrophilic surface: 129.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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.