MMsINC Database Search


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MMsINC code: MMs02818420

Type: Neutral
Formula: C₂₇H₂₁NO₄

SMILES:

Oc1ccc2n(c3c(c2c1C(OC)=O)C(c1c(cccc1)C3=O)=C)Cc1cc(ccc1)C

InChI:

InChI=1/C27H21NO4/c1-15-7-6-8-17(13-15)14-28-20-11-12-21(29)24(27(31)32-3)23(20)22-16(2)18-9-4-5-10-19(18)26(30)25(22)28/h4-13,29H,2,14H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.562 kcal/mol

Physical Properties
Molecular Weight: 423.468 g/mol	logS: -6.97135	SlogP: 5.17981	Reactive groups: 0

Topological Properties
Globularity: 0.0891168	Sterimol/B1: 2.53644	Sterimol/B2: 5.18867	Sterimol/B3: 5.66443
Sterimol/B4: 8.49811	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 647.538	Positive charged surface: 381.47	Negative charged surface: 260.494	Volume: 402.75
Hydrophobic surface: 532.303	Hydrophilic surface: 115.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.