MMsINC Database Search


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MMsINC code: MMs01442759

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

Oc1c2c(ccc1C(OC(C(=O)N(C)C1CCCCC1)C)=O)cccc2

InChI:

InChI=1/C21H25NO4/c1-14(20(24)22(2)16-9-4-3-5-10-16)26-21(25)18-13-12-15-8-6-7-11-17(15)19(18)23/h6-8,11-14,16,23H,3-5,9-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2453 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.14747	SlogP: 3.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0496423	Sterimol/B1: 2.18252	Sterimol/B2: 2.34414	Sterimol/B3: 5.79836
Sterimol/B4: 6.12254	Sterimol/L: 19.5575

Surface and Volume Properties
Accessible surface: 629.973	Positive charged surface: 407.898	Negative charged surface: 211.718	Volume: 349.375
Hydrophobic surface: 521.594	Hydrophilic surface: 108.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.