MMsINC Database Search


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MMsINC code: MMs02604673

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OC2CCCCC2)=O)cc1C

InChI:

InChI=1/C21H20ClNO4/c1-11-8-18-15(10-17(11)22)19(24)16-9-14(12(2)23-20(16)27-18)21(25)26-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0149 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -6.12078	SlogP: 5.17804	Reactive groups: 0

Topological Properties
Globularity: 0.0239647	Sterimol/B1: 3.09514	Sterimol/B2: 3.48016	Sterimol/B3: 4.93205
Sterimol/B4: 6.10146	Sterimol/L: 19.4404

Surface and Volume Properties
Accessible surface: 630.212	Positive charged surface: 384.894	Negative charged surface: 245.319	Volume: 348.375
Hydrophobic surface: 546.815	Hydrophilic surface: 83.397

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.